FMO DATABASE

FMODB ID: 727MK

Calculation Name: 4S0U-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4S0U

Chain ID: C

ChEMBL ID:

UniProt ID: P26718

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	173
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1904088.084639
FMO2-HF: Nuclear repulsion	1832014.966468
FMO2-HF: Total energy	-72073.118171
FMO2-MP2: Total energy	-72277.393172

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(C:29:ASP)

Summations of interaction energy for fragment #1(C:29:ASP)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
41.043	44.836	7.182	-5.234	-5.74	0.059

Interaction energy analysis for fragmet #1(C:29:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.906 / q_NPA : -0.964

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	C	31	HIS	1	0.845	0.907	1.982	-86.680	-83.609	6.848	-4.921	-4.998	0.059
4	C	32	SER	0	0.007	0.004	5.752	-5.782	-5.782	-0.001	-0.002	0.004	0.000
5	C	33	LEU	0	-0.032	-0.013	9.426	0.540	0.540	0.000	0.000	0.000	0.000
6	C	34	SER	0	-0.010	-0.009	12.485	-1.222	-1.222	0.000	0.000	0.000	0.000
7	C	35	TYR	0	0.005	-0.030	15.729	0.025	0.025	0.000	0.000	0.000	0.000
8	C	36	ASP	-1	-0.842	-0.906	19.322	15.009	15.009	0.000	0.000	0.000	0.000
9	C	37	ILE	0	0.003	-0.022	21.995	-0.290	-0.290	0.000	0.000	0.000	0.000
10	C	38	THR	0	-0.047	-0.033	25.331	-0.141	-0.141	0.000	0.000	0.000	0.000
11	C	39	VAL	0	0.000	0.004	28.712	-0.149	-0.149	0.000	0.000	0.000	0.000
12	C	40	ILE	0	-0.033	-0.027	31.582	-0.214	-0.214	0.000	0.000	0.000	0.000
13	C	41	PRO	0	0.046	0.018	35.123	-0.146	-0.146	0.000	0.000	0.000	0.000
14	C	42	LYS	1	0.961	0.987	37.528	-7.612	-7.612	0.000	0.000	0.000	0.000
15	C	43	PHE	0	-0.067	-0.040	37.620	-0.295	-0.295	0.000	0.000	0.000	0.000
16	C	44	ARG	1	0.958	1.041	37.293	-8.174	-8.174	0.000	0.000	0.000	0.000
17	C	45	PRO	0	-0.031	-0.033	38.092	-0.224	-0.224	0.000	0.000	0.000	0.000
18	C	46	GLY	0	0.000	-0.010	37.746	0.101	0.101	0.000	0.000	0.000	0.000
19	C	47	PRO	0	0.014	-0.023	35.058	0.168	0.168	0.000	0.000	0.000	0.000
20	C	48	ARG	1	0.948	0.968	33.880	-7.980	-7.980	0.000	0.000	0.000	0.000
21	C	49	TRP	0	-0.025	-0.001	34.630	0.021	0.021	0.000	0.000	0.000	0.000
22	C	50	CYS	0	0.018	0.002	29.727	-0.064	-0.064	0.000	0.000	0.000	0.000
23	C	51	ALA	0	0.032	0.029	28.150	-0.155	-0.155	0.000	0.000	0.000	0.000
24	C	52	VAL	0	-0.017	-0.009	22.559	0.170	0.170	0.000	0.000	0.000	0.000
25	C	53	GLN	0	-0.020	-0.009	20.921	0.225	0.225	0.000	0.000	0.000	0.000
26	C	54	GLY	0	0.035	0.032	18.141	0.158	0.158	0.000	0.000	0.000	0.000
27	C	55	GLN	0	-0.012	-0.032	14.299	0.374	0.374	0.000	0.000	0.000	0.000
28	C	56	VAL	0	0.051	0.021	9.020	-0.013	-0.013	0.000	0.000	0.000	0.000
29	C	57	ASP	-1	-0.799	-0.872	5.905	45.887	45.887	0.000	0.000	0.000	0.000
30	C	58	GLU	-1	-0.934	-0.971	9.108	20.963	20.963	0.000	0.000	0.000	0.000
31	C	59	LYS	1	0.902	0.955	10.148	-30.573	-30.573	0.000	0.000	0.000	0.000
32	C	60	THR	0	0.034	0.000	13.488	0.481	0.481	0.000	0.000	0.000	0.000
33	C	61	PHE	0	-0.076	-0.017	14.972	-0.138	-0.138	0.000	0.000	0.000	0.000
34	C	62	LEU	0	-0.007	0.008	17.565	-0.777	-0.777	0.000	0.000	0.000	0.000
35	C	63	HIS	0	0.004	-0.006	20.468	0.566	0.566	0.000	0.000	0.000	0.000
36	C	64	TYR	0	-0.005	-0.007	23.852	-0.157	-0.157	0.000	0.000	0.000	0.000
37	C	65	ASP	-1	-0.806	-0.878	26.526	10.580	10.580	0.000	0.000	0.000	0.000
38	C	67	GLY	0	-0.019	0.007	32.339	-0.187	-0.187	0.000	0.000	0.000	0.000
39	C	68	ASN	0	-0.044	-0.014	30.837	0.096	0.096	0.000	0.000	0.000	0.000
40	C	69	LYS	1	0.952	0.947	32.058	-8.318	-8.318	0.000	0.000	0.000	0.000
41	C	70	THR	0	-0.023	-0.021	28.224	0.042	0.042	0.000	0.000	0.000	0.000
42	C	71	VAL	0	0.046	0.048	23.451	-0.225	-0.225	0.000	0.000	0.000	0.000
43	C	72	THR	0	-0.075	-0.056	25.175	-0.061	-0.061	0.000	0.000	0.000	0.000
44	C	73	PRO	0	0.002	-0.005	21.549	0.389	0.389	0.000	0.000	0.000	0.000
45	C	74	VAL	0	-0.002	0.013	19.973	-0.638	-0.638	0.000	0.000	0.000	0.000
46	C	75	SER	0	-0.087	-0.007	19.328	0.854	0.854	0.000	0.000	0.000	0.000
47	C	76	PRO	0	0.062	-0.011	17.517	-0.059	-0.059	0.000	0.000	0.000	0.000
48	C	77	LEU	0	0.027	0.001	12.045	-0.218	-0.218	0.000	0.000	0.000	0.000
49	C	78	GLY	0	0.086	0.037	16.139	0.168	0.168	0.000	0.000	0.000	0.000
50	C	79	LYS	1	0.853	0.918	18.694	-13.307	-13.307	0.000	0.000	0.000	0.000
51	C	80	LYS	1	0.908	0.967	14.591	-20.587	-20.587	0.000	0.000	0.000	0.000
52	C	81	LEU	0	0.060	0.048	12.796	-0.046	-0.046	0.000	0.000	0.000	0.000
53	C	82	ASN	0	-0.052	-0.023	16.899	-0.613	-0.613	0.000	0.000	0.000	0.000
54	C	83	VAL	0	-0.069	-0.028	19.595	-0.767	-0.767	0.000	0.000	0.000	0.000
55	C	84	THR	0	-0.016	-0.004	15.523	-0.093	-0.093	0.000	0.000	0.000	0.000
56	C	85	MET	0	-0.027	-0.015	18.983	-0.915	-0.915	0.000	0.000	0.000	0.000
57	C	86	ALA	0	0.011	0.010	17.416	-0.768	-0.768	0.000	0.000	0.000	0.000
58	C	87	TRP	0	-0.022	0.015	18.559	-0.466	-0.466	0.000	0.000	0.000	0.000
59	C	88	LYS	1	0.949	0.946	20.774	-12.278	-12.278	0.000	0.000	0.000	0.000
60	C	89	ALA	0	0.008	0.015	21.950	-0.628	-0.628	0.000	0.000	0.000	0.000
61	C	90	GLN	0	0.060	0.053	18.747	0.436	0.436	0.000	0.000	0.000	0.000
62	C	91	ASN	0	-0.034	-0.013	22.790	-0.544	-0.544	0.000	0.000	0.000	0.000
63	C	92	PRO	0	0.005	0.000	26.044	-0.268	-0.268	0.000	0.000	0.000	0.000
64	C	93	VAL	0	0.115	0.073	23.150	-0.306	-0.306	0.000	0.000	0.000	0.000
65	C	94	LEU	0	0.002	-0.001	22.164	-0.201	-0.201	0.000	0.000	0.000	0.000
66	C	95	ARG	1	0.868	0.943	25.865	-10.255	-10.255	0.000	0.000	0.000	0.000
67	C	96	GLU	-1	-0.890	-0.935	28.669	10.433	10.433	0.000	0.000	0.000	0.000
68	C	97	VAL	0	0.028	0.013	24.652	-0.201	-0.201	0.000	0.000	0.000	0.000
69	C	98	VAL	0	-0.013	-0.014	28.110	-0.218	-0.218	0.000	0.000	0.000	0.000
70	C	99	ASP	-1	-0.907	-0.930	30.400	8.774	8.774	0.000	0.000	0.000	0.000
71	C	100	ILE	0	0.025	0.017	30.223	-0.260	-0.260	0.000	0.000	0.000	0.000
72	C	101	LEU	0	-0.009	-0.025	27.183	-0.202	-0.202	0.000	0.000	0.000	0.000
73	C	102	THR	0	-0.069	-0.080	31.747	-0.279	-0.279	0.000	0.000	0.000	0.000
74	C	103	GLU	-1	-0.950	-0.967	35.009	8.177	8.177	0.000	0.000	0.000	0.000
75	C	104	GLN	0	0.006	-0.006	32.940	-0.271	-0.271	0.000	0.000	0.000	0.000
76	C	105	LEU	0	-0.030	-0.022	32.866	-0.087	-0.087	0.000	0.000	0.000	0.000
77	C	106	LEU	0	-0.071	-0.044	36.532	-0.205	-0.205	0.000	0.000	0.000	0.000
78	C	107	ASP	-1	-0.892	-0.925	39.419	7.335	7.335	0.000	0.000	0.000	0.000
79	C	108	ILE	0	-0.053	0.017	36.523	0.014	0.014	0.000	0.000	0.000	0.000
80	C	109	GLN	0	-0.016	-0.021	39.646	-0.166	-0.166	0.000	0.000	0.000	0.000
81	C	110	LEU	0	0.006	-0.001	36.378	0.163	0.163	0.000	0.000	0.000	0.000
82	C	111	GLU	-1	-0.894	-0.961	39.682	7.537	7.537	0.000	0.000	0.000	0.000
83	C	112	ASN	0	-0.076	-0.045	40.812	-0.017	-0.017	0.000	0.000	0.000	0.000
84	C	113	TYR	0	0.039	0.024	35.707	0.026	0.026	0.000	0.000	0.000	0.000
85	C	114	THR	0	-0.041	-0.018	40.863	-0.015	-0.015	0.000	0.000	0.000	0.000
86	C	115	PRO	0	0.027	0.023	37.809	0.092	0.092	0.000	0.000	0.000	0.000
87	C	116	LYS	1	0.949	0.975	38.275	-8.235	-8.235	0.000	0.000	0.000	0.000
88	C	117	GLU	-1	-0.906	-0.932	39.102	7.698	7.698	0.000	0.000	0.000	0.000
89	C	118	PRO	0	-0.161	-0.095	38.631	-0.072	-0.072	0.000	0.000	0.000	0.000
90	C	119	LEU	0	0.115	0.048	36.323	0.196	0.196	0.000	0.000	0.000	0.000
91	C	120	THR	0	-0.046	-0.038	33.434	0.095	0.095	0.000	0.000	0.000	0.000
92	C	121	LEU	0	-0.008	0.007	29.465	0.024	0.024	0.000	0.000	0.000	0.000
93	C	122	GLN	0	0.062	0.051	24.385	-0.348	-0.348	0.000	0.000	0.000	0.000
94	C	123	ALA	0	0.001	-0.007	25.470	0.019	0.019	0.000	0.000	0.000	0.000
95	C	124	ARG	1	0.903	0.957	16.148	-17.167	-17.167	0.000	0.000	0.000	0.000
96	C	125	MET	0	-0.053	0.004	19.195	0.071	0.071	0.000	0.000	0.000	0.000
97	C	126	SER	0	0.000	-0.011	14.826	0.689	0.689	0.000	0.000	0.000	0.000
98	C	127	CYS	0	-0.039	-0.002	14.229	0.217	0.217	0.000	0.000	0.000	0.000
99	C	128	GLU	-1	-0.945	-0.978	9.581	26.251	26.251	0.000	0.000	0.000	0.000
100	C	129	GLN	0	0.032	0.026	6.120	1.720	1.720	0.000	0.000	0.000	0.000
101	C	130	LYS	1	0.904	0.940	5.670	-22.601	-22.601	0.000	0.000	0.000	0.000
102	C	131	ALA	0	-0.017	-0.024	2.707	-0.265	0.155	0.331	-0.334	-0.417	0.000
103	C	132	GLU	-1	-0.989	-0.947	3.742	31.246	31.548	0.004	0.023	-0.329	0.000
104	C	133	GLY	0	0.091	0.025	6.135	0.384	0.384	0.000	0.000	0.000	0.000
105	C	134	HIS	0	-0.043	-0.031	7.142	-0.347	-0.347	0.000	0.000	0.000	0.000
106	C	135	SER	0	0.012	0.009	9.449	1.588	1.588	0.000	0.000	0.000	0.000
107	C	136	SER	0	-0.010	-0.012	11.710	-1.194	-1.194	0.000	0.000	0.000	0.000
108	C	137	GLY	0	0.087	0.031	14.013	0.850	0.850	0.000	0.000	0.000	0.000
109	C	138	SER	0	-0.067	-0.020	16.624	-0.780	-0.780	0.000	0.000	0.000	0.000
110	C	139	TRP	0	-0.014	-0.004	19.193	0.085	0.085	0.000	0.000	0.000	0.000
111	C	140	GLN	0	-0.021	-0.024	18.780	-0.047	-0.047	0.000	0.000	0.000	0.000
112	C	141	PHE	0	0.036	0.019	23.448	-0.040	-0.040	0.000	0.000	0.000	0.000
113	C	142	SER	0	-0.003	-0.008	26.233	-0.097	-0.097	0.000	0.000	0.000	0.000
114	C	143	ILE	0	0.023	0.031	28.677	-0.016	-0.016	0.000	0.000	0.000	0.000
115	C	144	ASP	-1	-0.848	-0.933	32.206	8.708	8.708	0.000	0.000	0.000	0.000
116	C	145	GLY	0	-0.033	-0.016	29.367	-0.091	-0.091	0.000	0.000	0.000	0.000
117	C	146	GLN	0	-0.045	-0.012	29.343	0.094	0.094	0.000	0.000	0.000	0.000
118	C	147	THR	0	0.020	0.000	25.013	0.019	0.019	0.000	0.000	0.000	0.000
119	C	148	PHE	0	0.008	-0.021	28.015	-0.244	-0.244	0.000	0.000	0.000	0.000
120	C	149	LEU	0	-0.037	-0.022	28.042	-0.215	-0.215	0.000	0.000	0.000	0.000
121	C	150	LEU	0	0.016	0.002	22.165	0.393	0.393	0.000	0.000	0.000	0.000
122	C	151	PHE	0	0.019	0.010	23.174	-0.479	-0.479	0.000	0.000	0.000	0.000
123	C	152	ASP	-1	-0.855	-0.914	18.774	15.905	15.905	0.000	0.000	0.000	0.000
124	C	153	SER	0	0.022	-0.050	19.241	-0.631	-0.631	0.000	0.000	0.000	0.000
125	C	154	GLU	-1	-0.868	-0.911	18.088	14.310	14.310	0.000	0.000	0.000	0.000
126	C	155	LYS	1	0.880	0.929	18.968	-15.165	-15.165	0.000	0.000	0.000	0.000
127	C	156	ARG	1	0.908	0.975	22.513	-12.171	-12.171	0.000	0.000	0.000	0.000
128	C	157	MET	0	-0.031	0.005	24.032	-0.585	-0.585	0.000	0.000	0.000	0.000
129	C	158	TRP	0	0.061	0.027	24.926	0.475	0.475	0.000	0.000	0.000	0.000
130	C	159	THR	0	-0.039	-0.030	25.322	-0.041	-0.041	0.000	0.000	0.000	0.000
131	C	160	THR	0	0.001	0.000	27.398	0.098	0.098	0.000	0.000	0.000	0.000
132	C	161	VAL	0	-0.039	-0.005	26.277	-0.008	-0.008	0.000	0.000	0.000	0.000
133	C	162	HIS	0	0.031	0.024	29.361	-0.205	-0.205	0.000	0.000	0.000	0.000
134	C	163	PRO	0	0.028	-0.003	32.682	-0.040	-0.040	0.000	0.000	0.000	0.000
135	C	164	GLY	0	0.026	0.020	35.664	-0.200	-0.200	0.000	0.000	0.000	0.000
136	C	165	ALA	0	-0.018	-0.019	33.323	-0.006	-0.006	0.000	0.000	0.000	0.000
137	C	166	ARG	1	0.868	0.950	34.750	-7.675	-7.675	0.000	0.000	0.000	0.000
138	C	167	LYS	1	0.960	0.979	36.449	-7.335	-7.335	0.000	0.000	0.000	0.000
139	C	168	MET	0	0.002	0.011	31.594	-0.068	-0.068	0.000	0.000	0.000	0.000
140	C	169	LYS	1	0.923	0.975	30.920	-9.404	-9.404	0.000	0.000	0.000	0.000
141	C	170	GLU	-1	-0.875	-0.943	33.468	8.124	8.124	0.000	0.000	0.000	0.000
142	C	171	LYS	1	0.843	0.927	36.229	-8.291	-8.291	0.000	0.000	0.000	0.000
143	C	172	TRP	0	0.021	-0.009	29.349	0.162	0.162	0.000	0.000	0.000	0.000
144	C	173	GLU	-1	-0.990	-0.992	31.787	9.521	9.521	0.000	0.000	0.000	0.000
145	C	174	ASN	0	-0.087	-0.064	33.067	0.017	0.017	0.000	0.000	0.000	0.000
146	C	175	ASP	-1	-0.878	-0.923	34.804	8.616	8.616	0.000	0.000	0.000	0.000
147	C	176	LYS	1	0.944	0.941	33.006	-8.191	-8.191	0.000	0.000	0.000	0.000
148	C	177	ASP	-1	-0.856	-0.910	31.679	9.260	9.260	0.000	0.000	0.000	0.000
149	C	178	VAL	0	-0.011	0.011	30.064	0.426	0.426	0.000	0.000	0.000	0.000
150	C	179	ALA	0	0.007	0.005	28.235	0.460	0.460	0.000	0.000	0.000	0.000
151	C	180	MET	0	-0.053	-0.035	26.804	0.477	0.477	0.000	0.000	0.000	0.000
152	C	181	SER	0	0.023	0.020	26.414	0.431	0.431	0.000	0.000	0.000	0.000
153	C	182	PHE	0	-0.002	-0.007	24.781	0.447	0.447	0.000	0.000	0.000	0.000
154	C	183	HIS	0	-0.062	-0.032	21.243	0.549	0.549	0.000	0.000	0.000	0.000
155	C	184	TYR	0	0.012	-0.012	21.572	0.425	0.425	0.000	0.000	0.000	0.000
156	C	185	ILE	0	0.041	0.037	21.872	0.523	0.523	0.000	0.000	0.000	0.000
157	C	186	SER	0	-0.026	-0.018	18.580	0.668	0.668	0.000	0.000	0.000	0.000
158	C	187	MET	0	-0.030	-0.027	15.775	1.182	1.182	0.000	0.000	0.000	0.000
159	C	188	GLY	0	0.002	0.011	17.340	0.455	0.455	0.000	0.000	0.000	0.000
160	C	189	ASP	-1	-0.896	-0.948	18.015	14.269	14.269	0.000	0.000	0.000	0.000
161	C	191	ILE	0	0.036	0.007	12.658	1.320	1.320	0.000	0.000	0.000	0.000
162	C	192	GLY	0	0.038	0.030	13.499	1.213	1.213	0.000	0.000	0.000	0.000
163	C	193	TRP	0	-0.025	-0.045	15.360	0.401	0.401	0.000	0.000	0.000	0.000
164	C	194	LEU	0	-0.003	0.003	8.647	0.530	0.530	0.000	0.000	0.000	0.000
165	C	195	GLU	-1	-0.913	-0.957	10.388	24.886	24.886	0.000	0.000	0.000	0.000
166	C	196	ASP	-1	-0.780	-0.902	11.741	18.585	18.585	0.000	0.000	0.000	0.000
167	C	197	PHE	0	-0.091	-0.070	11.892	-0.245	-0.245	0.000	0.000	0.000	0.000
168	C	198	LEU	0	0.008	-0.018	5.712	0.343	0.343	0.000	0.000	0.000	0.000
169	C	199	MET	0	0.026	0.026	9.225	0.632	0.632	0.000	0.000	0.000	0.000
170	C	200	GLY	0	-0.033	-0.025	11.755	-0.720	-0.720	0.000	0.000	0.000	0.000
171	C	201	MET	0	-0.103	-0.045	8.435	-1.815	-1.815	0.000	0.000	0.000	0.000
172	C	202	ASP	-1	-0.876	-0.922	7.997	39.445	39.445	0.000	0.000	0.000	0.000
173	C	203	SER	0	-0.147	-0.053	10.793	-3.774	-3.774	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:29:ASP)