FMO DATABASE

FMODB ID: 6N2GZ

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	OptAll
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	-1905230.832034
FMO2-HF: Nuclear repulsion	1833156.044715
FMO2-HF: Total energy	-72074.787319
FMO2-MP2: Total energy	-72279.025903

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.
12.093	11.515	20.971	-10.923	-9.47	0.093

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 : -0.854 / q_NPA : -0.912

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	0.787	0.868	1.692	-106.231	-108.570	20.503	-9.979	-8.185	0.103
4	C	32	SER	0	-0.010	-0.029	6.327	-6.176	-6.176	0.000	0.000	0.000	0.000
5	C	33	LEU	0	-0.017	-0.012	9.905	0.768	0.768	0.000	0.000	0.000	0.000
6	C	34	SER	0	-0.024	-0.016	13.072	-1.165	-1.165	0.000	0.000	0.000	0.000
7	C	35	TYR	0	0.048	-0.015	16.304	0.181	0.181	0.000	0.000	0.000	0.000
8	C	36	ASP	-1	-0.795	-0.837	19.879	15.046	15.046	0.000	0.000	0.000	0.000
9	C	37	ILE	0	-0.009	-0.031	22.360	-0.256	-0.256	0.000	0.000	0.000	0.000
10	C	38	THR	0	-0.036	-0.026	25.775	-0.214	-0.214	0.000	0.000	0.000	0.000
11	C	39	VAL	0	-0.014	-0.012	29.063	-0.080	-0.080	0.000	0.000	0.000	0.000
12	C	40	ILE	0	-0.012	-0.007	32.109	-0.172	-0.172	0.000	0.000	0.000	0.000
13	C	41	PRO	0	0.053	0.022	35.694	-0.174	-0.174	0.000	0.000	0.000	0.000
14	C	42	LYS	1	0.936	0.969	38.254	-7.533	-7.533	0.000	0.000	0.000	0.000
15	C	43	PHE	0	-0.039	-0.021	37.899	-0.249	-0.249	0.000	0.000	0.000	0.000
16	C	44	ARG	1	0.832	0.935	37.809	-8.371	-8.371	0.000	0.000	0.000	0.000
17	C	45	PRO	0	-0.033	-0.024	38.665	-0.224	-0.224	0.000	0.000	0.000	0.000
18	C	46	GLY	0	0.015	0.006	38.082	0.140	0.140	0.000	0.000	0.000	0.000
19	C	47	PRO	0	0.005	-0.025	35.560	0.168	0.168	0.000	0.000	0.000	0.000
20	C	48	ARG	1	0.943	0.969	34.465	-8.078	-8.078	0.000	0.000	0.000	0.000
21	C	49	TRP	0	-0.030	-0.015	35.555	0.011	0.011	0.000	0.000	0.000	0.000
22	C	50	CYS	0	0.068	0.023	30.449	0.002	0.002	0.000	0.000	0.000	0.000
23	C	51	ALA	0	0.003	0.012	28.911	-0.170	-0.170	0.000	0.000	0.000	0.000
24	C	52	VAL	0	-0.005	0.008	23.275	0.139	0.139	0.000	0.000	0.000	0.000
25	C	53	GLN	0	-0.045	-0.031	21.382	0.261	0.261	0.000	0.000	0.000	0.000
26	C	54	GLY	0	0.053	0.035	18.611	-0.028	-0.028	0.000	0.000	0.000	0.000
27	C	55	GLN	0	-0.037	-0.034	14.462	0.212	0.212	0.000	0.000	0.000	0.000
28	C	56	VAL	0	0.040	0.014	9.216	-0.130	-0.130	0.000	0.000	0.000	0.000
29	C	57	ASP	-1	-0.801	-0.875	6.150	46.127	46.127	0.000	0.000	0.000	0.000
30	C	58	GLU	-1	-0.849	-0.903	9.310	19.788	19.788	0.000	0.000	0.000	0.000
31	C	59	LYS	1	0.930	0.977	8.107	-35.916	-35.916	0.000	0.000	0.000	0.000
32	C	60	THR	0	0.006	-0.012	13.501	0.502	0.502	0.000	0.000	0.000	0.000
33	C	61	PHE	0	-0.061	-0.010	14.962	-0.188	-0.188	0.000	0.000	0.000	0.000
34	C	62	LEU	0	-0.015	0.000	17.736	-0.780	-0.780	0.000	0.000	0.000	0.000
35	C	63	HIS	0	0.014	0.001	20.883	0.571	0.571	0.000	0.000	0.000	0.000
36	C	64	TYR	0	-0.030	-0.018	24.262	-0.098	-0.098	0.000	0.000	0.000	0.000
37	C	65	ASP	-1	-0.820	-0.886	27.233	10.614	10.614	0.000	0.000	0.000	0.000
38	C	67	GLY	0	-0.022	0.009	32.777	-0.107	-0.107	0.000	0.000	0.000	0.000
39	C	68	ASN	0	-0.060	-0.013	31.279	-0.333	-0.333	0.000	0.000	0.000	0.000
40	C	69	LYS	1	0.974	0.976	33.044	-8.361	-8.361	0.000	0.000	0.000	0.000
41	C	70	THR	0	-0.037	-0.020	28.262	0.064	0.064	0.000	0.000	0.000	0.000
42	C	71	VAL	0	0.069	0.050	23.883	-0.231	-0.231	0.000	0.000	0.000	0.000
43	C	72	THR	0	-0.057	-0.042	25.439	-0.223	-0.223	0.000	0.000	0.000	0.000
44	C	73	PRO	0	0.010	0.008	21.932	0.429	0.429	0.000	0.000	0.000	0.000
45	C	74	VAL	0	0.018	0.007	20.091	-0.555	-0.555	0.000	0.000	0.000	0.000
46	C	75	SER	0	-0.044	-0.004	19.610	0.666	0.666	0.000	0.000	0.000	0.000
47	C	76	PRO	0	0.015	-0.010	16.880	-0.211	-0.211	0.000	0.000	0.000	0.000
48	C	77	LEU	0	0.043	0.011	12.603	-0.413	-0.413	0.000	0.000	0.000	0.000
49	C	78	GLY	0	0.116	0.055	16.163	0.218	0.218	0.000	0.000	0.000	0.000
50	C	79	LYS	1	0.836	0.911	18.790	-13.519	-13.519	0.000	0.000	0.000	0.000
51	C	80	LYS	1	0.833	0.925	13.846	-22.212	-22.212	0.000	0.000	0.000	0.000
52	C	81	LEU	0	0.064	0.050	13.492	0.129	0.129	0.000	0.000	0.000	0.000
53	C	82	ASN	0	-0.065	-0.033	17.526	-0.692	-0.692	0.000	0.000	0.000	0.000
54	C	83	VAL	0	-0.050	-0.024	19.264	-0.876	-0.876	0.000	0.000	0.000	0.000
55	C	84	THR	0	-0.012	-0.002	15.912	-0.205	-0.205	0.000	0.000	0.000	0.000
56	C	85	MET	0	-0.039	-0.020	19.132	-1.076	-1.076	0.000	0.000	0.000	0.000
57	C	86	ALA	0	0.016	0.001	17.797	-0.812	-0.812	0.000	0.000	0.000	0.000
58	C	87	TRP	0	-0.027	0.007	18.584	-0.510	-0.510	0.000	0.000	0.000	0.000
59	C	88	LYS	1	0.945	0.955	21.193	-12.713	-12.713	0.000	0.000	0.000	0.000
60	C	89	ALA	0	0.036	0.025	22.132	-0.593	-0.593	0.000	0.000	0.000	0.000
61	C	90	GLN	0	0.054	0.043	19.815	0.241	0.241	0.000	0.000	0.000	0.000
62	C	91	ASN	0	-0.008	0.001	23.561	-0.511	-0.511	0.000	0.000	0.000	0.000
63	C	92	PRO	0	-0.026	-0.011	26.874	-0.324	-0.324	0.000	0.000	0.000	0.000
64	C	93	VAL	0	0.102	0.055	24.093	-0.286	-0.286	0.000	0.000	0.000	0.000
65	C	94	LEU	0	0.011	0.004	22.840	-0.137	-0.137	0.000	0.000	0.000	0.000
66	C	95	ARG	1	0.785	0.881	26.647	-10.544	-10.544	0.000	0.000	0.000	0.000
67	C	96	GLU	-1	-0.914	-0.948	29.294	10.483	10.483	0.000	0.000	0.000	0.000
68	C	97	VAL	0	0.028	0.014	25.563	-0.218	-0.218	0.000	0.000	0.000	0.000
69	C	98	VAL	0	0.014	-0.002	28.901	-0.228	-0.228	0.000	0.000	0.000	0.000
70	C	99	ASP	-1	-0.796	-0.873	31.038	8.538	8.538	0.000	0.000	0.000	0.000
71	C	100	ILE	0	0.021	0.023	31.256	-0.263	-0.263	0.000	0.000	0.000	0.000
72	C	101	LEU	0	0.001	-0.016	28.045	-0.183	-0.183	0.000	0.000	0.000	0.000
73	C	102	THR	0	-0.060	-0.041	32.677	-0.270	-0.270	0.000	0.000	0.000	0.000
74	C	103	GLU	-1	-0.896	-0.949	35.900	8.343	8.343	0.000	0.000	0.000	0.000
75	C	104	GLN	0	-0.018	-0.025	34.187	-0.283	-0.283	0.000	0.000	0.000	0.000
76	C	105	LEU	0	-0.043	-0.022	33.525	0.047	0.047	0.000	0.000	0.000	0.000
77	C	106	LEU	0	-0.076	-0.039	37.456	-0.210	-0.210	0.000	0.000	0.000	0.000
78	C	107	ASP	-1	-0.885	-0.914	40.165	7.438	7.438	0.000	0.000	0.000	0.000
79	C	108	ILE	0	-0.017	0.008	36.813	0.158	0.158	0.000	0.000	0.000	0.000
80	C	109	GLN	0	-0.013	-0.015	40.235	-0.224	-0.224	0.000	0.000	0.000	0.000
81	C	110	LEU	0	0.008	0.002	37.157	0.220	0.220	0.000	0.000	0.000	0.000
82	C	111	GLU	-1	-0.838	-0.883	40.197	7.385	7.385	0.000	0.000	0.000	0.000
83	C	112	ASN	0	-0.055	-0.036	41.595	-0.038	-0.038	0.000	0.000	0.000	0.000
84	C	113	TYR	0	-0.011	-0.012	37.097	0.047	0.047	0.000	0.000	0.000	0.000
85	C	114	THR	0	-0.004	-0.003	41.696	-0.134	-0.134	0.000	0.000	0.000	0.000
86	C	115	PRO	0	-0.004	0.015	38.406	0.108	0.108	0.000	0.000	0.000	0.000
87	C	116	LYS	1	0.853	0.910	37.359	-8.740	-8.740	0.000	0.000	0.000	0.000
88	C	117	GLU	-1	-0.834	-0.910	39.737	7.827	7.827	0.000	0.000	0.000	0.000
89	C	118	PRO	0	-0.169	-0.099	39.053	-0.119	-0.119	0.000	0.000	0.000	0.000
90	C	119	LEU	0	0.066	0.027	36.716	0.202	0.202	0.000	0.000	0.000	0.000
91	C	120	THR	0	-0.046	-0.032	33.504	0.086	0.086	0.000	0.000	0.000	0.000
92	C	121	LEU	0	0.000	0.017	29.990	0.000	0.000	0.000	0.000	0.000	0.000
93	C	122	GLN	0	0.008	0.012	25.139	-0.324	-0.324	0.000	0.000	0.000	0.000
94	C	123	ALA	0	0.016	0.005	25.885	0.003	0.003	0.000	0.000	0.000	0.000
95	C	124	ARG	1	0.746	0.818	16.063	-17.614	-17.614	0.000	0.000	0.000	0.000
96	C	125	MET	0	-0.044	0.010	19.871	0.085	0.085	0.000	0.000	0.000	0.000
97	C	126	SER	0	-0.019	-0.029	15.968	0.718	0.718	0.000	0.000	0.000	0.000
98	C	127	CYS	0	-0.015	0.002	14.584	0.192	0.192	0.000	0.000	0.000	0.000
99	C	128	GLU	-1	-0.897	-0.944	9.883	26.635	26.635	0.000	0.000	0.000	0.000
100	C	129	GLN	0	0.006	-0.005	6.593	1.774	1.774	0.000	0.000	0.000	0.000
101	C	130	LYS	1	0.820	0.910	6.280	-20.877	-20.877	0.000	0.000	0.000	0.000
102	C	131	ALA	0	-0.011	-0.010	2.832	1.172	1.558	0.282	-0.260	-0.407	-0.001
103	C	132	GLU	-1	-0.855	-0.930	2.897	31.123	32.498	0.186	-0.684	-0.878	-0.009
104	C	133	GLY	0	0.039	0.019	5.682	-0.787	-0.787	0.000	0.000	0.000	0.000
105	C	134	HIS	0	-0.077	-0.034	6.514	-1.004	-1.004	0.000	0.000	0.000	0.000
106	C	135	SER	0	0.040	0.027	9.445	1.152	1.152	0.000	0.000	0.000	0.000
107	C	136	SER	0	-0.053	-0.039	11.277	-1.633	-1.633	0.000	0.000	0.000	0.000
108	C	137	GLY	0	0.092	0.039	14.078	0.993	0.993	0.000	0.000	0.000	0.000
109	C	138	SER	0	-0.077	-0.027	16.898	-0.821	-0.821	0.000	0.000	0.000	0.000
110	C	139	TRP	0	-0.009	-0.003	19.403	0.161	0.161	0.000	0.000	0.000	0.000
111	C	140	GLN	0	0.006	-0.002	19.618	-0.140	-0.140	0.000	0.000	0.000	0.000
112	C	141	PHE	0	0.043	0.025	24.009	-0.069	-0.069	0.000	0.000	0.000	0.000
113	C	142	SER	0	0.033	0.012	26.955	-0.144	-0.144	0.000	0.000	0.000	0.000
114	C	143	ILE	0	0.040	0.032	29.433	-0.042	-0.042	0.000	0.000	0.000	0.000
115	C	144	ASP	-1	-0.781	-0.881	32.950	8.572	8.572	0.000	0.000	0.000	0.000
116	C	145	GLY	0	-0.007	0.001	30.251	-0.069	-0.069	0.000	0.000	0.000	0.000
117	C	146	GLN	0	-0.068	-0.025	29.851	0.172	0.172	0.000	0.000	0.000	0.000
118	C	147	THR	0	0.017	0.000	25.916	0.015	0.015	0.000	0.000	0.000	0.000
119	C	148	PHE	0	0.004	-0.019	29.019	-0.298	-0.298	0.000	0.000	0.000	0.000
120	C	149	LEU	0	-0.047	-0.017	28.561	-0.240	-0.240	0.000	0.000	0.000	0.000
121	C	150	LEU	0	0.012	0.014	22.702	0.343	0.343	0.000	0.000	0.000	0.000
122	C	151	PHE	0	0.004	-0.006	23.611	-0.480	-0.480	0.000	0.000	0.000	0.000
123	C	152	ASP	-1	-0.764	-0.869	19.468	15.877	15.877	0.000	0.000	0.000	0.000
124	C	153	SER	0	0.023	-0.020	19.620	-0.641	-0.641	0.000	0.000	0.000	0.000
125	C	154	GLU	-1	-0.881	-0.931	17.689	14.998	14.998	0.000	0.000	0.000	0.000
126	C	155	LYS	1	0.770	0.864	17.947	-15.802	-15.802	0.000	0.000	0.000	0.000
127	C	156	ARG	1	0.853	0.943	22.800	-12.203	-12.203	0.000	0.000	0.000	0.000
128	C	157	MET	0	-0.012	0.016	23.706	-0.552	-0.552	0.000	0.000	0.000	0.000
129	C	158	TRP	0	0.044	0.022	25.087	0.536	0.536	0.000	0.000	0.000	0.000
130	C	159	THR	0	-0.049	-0.037	25.632	0.002	0.002	0.000	0.000	0.000	0.000
131	C	160	THR	0	0.013	0.003	27.652	0.173	0.173	0.000	0.000	0.000	0.000
132	C	161	VAL	0	-0.029	-0.008	26.705	0.024	0.024	0.000	0.000	0.000	0.000
133	C	162	HIS	0	0.047	0.027	29.847	-0.180	-0.180	0.000	0.000	0.000	0.000
134	C	163	PRO	0	0.019	0.007	33.485	-0.024	-0.024	0.000	0.000	0.000	0.000
135	C	164	GLY	0	0.035	0.023	36.494	-0.170	-0.170	0.000	0.000	0.000	0.000
136	C	165	ALA	0	0.004	0.001	33.622	-0.137	-0.137	0.000	0.000	0.000	0.000
137	C	166	ARG	1	0.743	0.849	35.177	-7.682	-7.682	0.000	0.000	0.000	0.000
138	C	167	LYS	1	0.879	0.923	36.504	-7.391	-7.391	0.000	0.000	0.000	0.000
139	C	168	MET	0	0.006	0.028	31.816	-0.064	-0.064	0.000	0.000	0.000	0.000
140	C	169	LYS	1	0.830	0.904	31.578	-9.341	-9.341	0.000	0.000	0.000	0.000
141	C	170	GLU	-1	-0.820	-0.922	33.743	8.000	8.000	0.000	0.000	0.000	0.000
142	C	171	LYS	1	0.785	0.893	36.707	-8.346	-8.346	0.000	0.000	0.000	0.000
143	C	172	TRP	0	0.024	-0.017	30.163	0.168	0.168	0.000	0.000	0.000	0.000
144	C	173	GLU	-1	-0.865	-0.909	32.296	9.639	9.639	0.000	0.000	0.000	0.000
145	C	174	ASN	0	-0.071	-0.048	33.455	-0.109	-0.109	0.000	0.000	0.000	0.000
146	C	175	ASP	-1	-0.858	-0.917	34.638	8.834	8.834	0.000	0.000	0.000	0.000
147	C	176	LYS	1	0.955	0.958	32.963	-8.115	-8.115	0.000	0.000	0.000	0.000
148	C	177	ASP	-1	-0.864	-0.923	31.703	9.320	9.320	0.000	0.000	0.000	0.000
149	C	178	VAL	0	0.031	0.032	30.563	0.434	0.434	0.000	0.000	0.000	0.000
150	C	179	ALA	0	0.005	0.003	28.613	0.487	0.487	0.000	0.000	0.000	0.000
151	C	180	MET	0	-0.072	-0.029	27.601	0.371	0.371	0.000	0.000	0.000	0.000
152	C	181	SER	0	0.028	0.003	26.694	0.396	0.396	0.000	0.000	0.000	0.000
153	C	182	PHE	0	0.004	-0.007	25.207	0.479	0.479	0.000	0.000	0.000	0.000
154	C	183	HIS	0	-0.014	0.000	21.890	0.483	0.483	0.000	0.000	0.000	0.000
155	C	184	TYR	0	0.038	0.012	21.834	0.455	0.455	0.000	0.000	0.000	0.000
156	C	185	ILE	0	0.029	0.014	21.884	0.598	0.598	0.000	0.000	0.000	0.000
157	C	186	SER	0	-0.030	-0.023	18.999	0.695	0.695	0.000	0.000	0.000	0.000
158	C	187	MET	0	-0.013	-0.015	16.236	1.204	1.204	0.000	0.000	0.000	0.000
159	C	188	GLY	0	0.004	0.008	17.810	0.260	0.260	0.000	0.000	0.000	0.000
160	C	189	ASP	-1	-0.912	-0.950	18.206	14.730	14.730	0.000	0.000	0.000	0.000
161	C	191	ILE	0	0.039	0.022	12.739	1.322	1.322	0.000	0.000	0.000	0.000
162	C	192	GLY	0	0.046	0.030	13.806	1.344	1.344	0.000	0.000	0.000	0.000
163	C	193	TRP	0	-0.073	-0.073	15.461	0.362	0.362	0.000	0.000	0.000	0.000
164	C	194	LEU	0	-0.003	0.003	9.062	0.392	0.392	0.000	0.000	0.000	0.000
165	C	195	GLU	-1	-0.873	-0.932	10.546	26.501	26.501	0.000	0.000	0.000	0.000
166	C	196	ASP	-1	-0.813	-0.909	11.669	18.904	18.904	0.000	0.000	0.000	0.000
167	C	197	PHE	0	-0.051	-0.052	12.549	-0.420	-0.420	0.000	0.000	0.000	0.000
168	C	198	LEU	0	0.018	0.014	5.831	0.263	0.263	0.000	0.000	0.000	0.000
169	C	199	MET	0	0.035	0.028	9.466	0.055	0.055	0.000	0.000	0.000	0.000
170	C	200	GLY	0	0.024	0.025	11.528	-1.077	-1.077	0.000	0.000	0.000	0.000
171	C	201	MET	0	-0.103	-0.049	8.213	-2.218	-2.218	0.000	0.000	0.000	0.000
172	C	202	ASP	-1	-0.872	-0.923	7.472	40.456	40.456	0.000	0.000	0.000	0.000
173	C	203	SER	0	-0.164	-0.095	10.281	-4.337	-4.337	0.000	0.000	0.000	0.000

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