FMO DATABASE

FMODB ID: 98742

Calculation Name: 4FML-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FML

Chain ID: C

ChEMBL ID:

UniProt ID: Q49TP5

Base Structure: X-ray

Registration Date: 2023-09-22

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	158
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1469103.437819
FMO2-HF: Nuclear repulsion	1407942.919861
FMO2-HF: Total energy	-61160.517957
FMO2-MP2: Total energy	-61341.876547

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:68:SER)

Summations of interaction energy for fragment #1(C:68:SER)

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.
-24.547	-14.78	7.424	-7.666	-9.527	0.016

Interaction energy analysis for fragmet #1(C:68:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.008

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	70	ALA	0	0.044	0.020	2.724	-3.135	0.479	0.828	-1.975	-2.468	0.014
4	C	71	ASP	-1	-0.853	-0.948	2.014	-10.082	-4.304	2.760	-4.102	-4.437	-0.013
5	C	72	GLU	-1	-0.964	-0.980	3.757	-5.140	-4.256	0.005	-0.213	-0.676	0.000
6	C	73	ALA	0	-0.043	-0.013	5.477	0.923	0.923	0.000	0.000	0.000	0.000
7	C	74	LEU	0	0.022	0.021	7.445	0.147	0.147	0.000	0.000	0.000	0.000
8	C	75	ARG	1	0.941	0.963	6.425	2.627	2.627	0.000	0.000	0.000	0.000
9	C	76	TYR	0	0.025	0.018	9.504	0.160	0.160	0.000	0.000	0.000	0.000
10	C	77	TYR	0	0.040	0.014	11.430	0.185	0.185	0.000	0.000	0.000	0.000
11	C	78	SER	0	0.002	-0.018	12.788	0.115	0.115	0.000	0.000	0.000	0.000
12	C	79	ALA	0	-0.019	0.004	14.383	0.023	0.023	0.000	0.000	0.000	0.000
13	C	80	GLN	0	-0.053	-0.037	15.532	-0.041	-0.041	0.000	0.000	0.000	0.000
14	C	81	GLY	0	0.009	0.022	15.879	0.047	0.047	0.000	0.000	0.000	0.000
15	C	82	TYR	0	-0.006	0.002	16.896	0.064	0.064	0.000	0.000	0.000	0.000
16	C	83	THR	0	0.005	-0.014	18.474	0.051	0.051	0.000	0.000	0.000	0.000
17	C	84	LEU	0	0.013	0.033	19.852	0.033	0.033	0.000	0.000	0.000	0.000
18	C	85	LEU	0	0.030	0.013	15.681	0.033	0.033	0.000	0.000	0.000	0.000
19	C	86	ASN	0	0.035	0.004	19.568	0.067	0.067	0.000	0.000	0.000	0.000
20	C	87	ASN	0	-0.048	-0.014	21.905	0.032	0.032	0.000	0.000	0.000	0.000
21	C	88	TYR	0	-0.048	-0.022	19.712	0.006	0.006	0.000	0.000	0.000	0.000
22	C	89	LEU	0	0.029	0.018	18.786	0.018	0.018	0.000	0.000	0.000	0.000
23	C	90	ARG	1	0.852	0.941	23.259	0.003	0.003	0.000	0.000	0.000	0.000
24	C	91	ASP	-1	-0.872	-0.914	25.928	0.045	0.045	0.000	0.000	0.000	0.000
25	C	92	ARG	1	0.894	0.931	27.557	0.021	0.021	0.000	0.000	0.000	0.000
26	C	93	PRO	0	-0.040	-0.030	28.457	-0.007	-0.007	0.000	0.000	0.000	0.000
27	C	94	TYR	0	0.020	-0.003	24.650	-0.002	-0.002	0.000	0.000	0.000	0.000
28	C	95	LYS	1	0.964	0.985	26.319	0.192	0.192	0.000	0.000	0.000	0.000
29	C	96	GLN	0	0.055	0.017	25.921	-0.022	-0.022	0.000	0.000	0.000	0.000
30	C	97	ARG	1	0.878	0.930	25.703	0.197	0.197	0.000	0.000	0.000	0.000
31	C	98	GLU	-1	-0.877	-0.942	22.091	-0.261	-0.261	0.000	0.000	0.000	0.000
32	C	99	ALA	0	-0.004	-0.009	20.884	-0.036	-0.036	0.000	0.000	0.000	0.000
33	C	100	ILE	0	0.004	0.004	20.271	-0.001	-0.001	0.000	0.000	0.000	0.000
34	C	101	ASP	-1	-0.840	-0.923	20.497	-0.292	-0.292	0.000	0.000	0.000	0.000
35	C	102	THR	0	-0.068	-0.037	15.908	-0.076	-0.076	0.000	0.000	0.000	0.000
36	C	103	LEU	0	-0.023	-0.024	15.946	-0.073	-0.073	0.000	0.000	0.000	0.000
37	C	104	LEU	0	0.011	0.006	15.933	-0.040	-0.040	0.000	0.000	0.000	0.000
38	C	105	SER	0	-0.050	-0.007	16.138	-0.080	-0.080	0.000	0.000	0.000	0.000
39	C	106	ARG	1	0.926	0.979	8.869	1.250	1.250	0.000	0.000	0.000	0.000
40	C	107	SER	0	-0.044	-0.040	10.955	-0.144	-0.144	0.000	0.000	0.000	0.000
41	C	108	TYR	0	-0.100	-0.051	9.009	-0.059	-0.059	0.000	0.000	0.000	0.000
42	C	109	LEU	0	0.005	0.004	14.187	0.082	0.082	0.000	0.000	0.000	0.000
43	C	110	ASN	0	-0.051	-0.027	16.655	-0.090	-0.090	0.000	0.000	0.000	0.000
44	C	111	ASP	-1	-0.955	-0.974	19.517	-0.129	-0.129	0.000	0.000	0.000	0.000
45	C	112	GLU	-1	-0.834	-0.891	23.048	-0.169	-0.169	0.000	0.000	0.000	0.000
46	C	125	ALA	0	0.026	0.003	13.021	-0.026	-0.026	0.000	0.000	0.000	0.000
47	C	126	TYR	0	0.024	0.006	11.995	0.114	0.114	0.000	0.000	0.000	0.000
48	C	127	VAL	0	0.062	0.019	11.967	0.024	0.024	0.000	0.000	0.000	0.000
49	C	128	ALA	0	-0.017	0.005	11.780	0.060	0.060	0.000	0.000	0.000	0.000
50	C	129	ASP	-1	-0.779	-0.897	7.293	1.233	1.233	0.000	0.000	0.000	0.000
51	C	130	VAL	0	-0.043	-0.020	7.537	0.347	0.347	0.000	0.000	0.000	0.000
52	C	131	GLU	-1	-0.865	-0.947	9.903	0.600	0.600	0.000	0.000	0.000	0.000
53	C	132	ALA	0	-0.004	0.007	6.747	0.053	0.053	0.000	0.000	0.000	0.000
54	C	133	GLY	0	0.004	-0.008	5.662	0.651	0.651	0.000	0.000	0.000	0.000
55	C	134	LEU	0	-0.032	-0.021	6.642	-0.279	-0.279	0.000	0.000	0.000	0.000
56	C	135	ALA	0	0.006	-0.005	9.700	-0.094	-0.094	0.000	0.000	0.000	0.000
57	C	136	LYS	1	0.815	0.929	2.090	-12.680	-13.189	3.831	-1.376	-1.946	0.015
58	C	137	LEU	0	-0.010	0.005	8.369	-0.173	-0.173	0.000	0.000	0.000	0.000
59	C	138	PRO	0	0.002	-0.010	10.359	0.087	0.087	0.000	0.000	0.000	0.000
60	C	139	ALA	0	-0.017	0.000	13.513	-0.050	-0.050	0.000	0.000	0.000	0.000
61	C	140	SER	0	0.035	0.011	16.305	-0.037	-0.037	0.000	0.000	0.000	0.000
62	C	141	PRO	0	-0.042	-0.025	19.474	-0.012	-0.012	0.000	0.000	0.000	0.000
63	C	142	GLU	-1	-0.872	-0.944	22.182	0.156	0.156	0.000	0.000	0.000	0.000
64	C	143	LEU	0	-0.032	-0.006	22.079	-0.018	-0.018	0.000	0.000	0.000	0.000
65	C	144	SER	0	0.010	0.005	25.310	0.017	0.017	0.000	0.000	0.000	0.000
66	C	145	PHE	0	-0.037	-0.039	28.076	0.005	0.005	0.000	0.000	0.000	0.000
67	C	146	VAL	0	0.006	0.027	23.568	-0.004	-0.004	0.000	0.000	0.000	0.000
68	C	147	TYR	0	0.016	-0.011	27.035	0.005	0.005	0.000	0.000	0.000	0.000
69	C	148	ARG	1	0.991	0.986	26.529	-0.068	-0.068	0.000	0.000	0.000	0.000
70	C	149	GLY	0	-0.012	0.023	29.560	0.004	0.004	0.000	0.000	0.000	0.000
71	C	150	LEU	0	-0.028	-0.015	30.852	-0.006	-0.006	0.000	0.000	0.000	0.000
72	C	151	ALA	0	0.040	0.051	33.106	0.004	0.004	0.000	0.000	0.000	0.000
73	C	164	PHE	0	0.064	0.002	30.654	-0.002	-0.002	0.000	0.000	0.000	0.000
74	C	165	THR	0	-0.001	-0.010	36.375	0.002	0.002	0.000	0.000	0.000	0.000
75	C	166	GLY	0	0.031	0.031	38.974	-0.002	-0.002	0.000	0.000	0.000	0.000
76	C	167	VAL	0	0.020	0.000	38.323	0.006	0.006	0.000	0.000	0.000	0.000
77	C	168	GLY	0	-0.011	0.005	37.262	-0.001	-0.001	0.000	0.000	0.000	0.000
78	C	169	ASN	0	-0.077	-0.045	35.784	0.001	0.001	0.000	0.000	0.000	0.000
79	C	170	ILE	0	0.009	-0.010	29.834	0.006	0.006	0.000	0.000	0.000	0.000
80	C	171	VAL	0	0.001	0.014	29.806	-0.001	-0.001	0.000	0.000	0.000	0.000
81	C	172	VAL	0	-0.019	-0.021	26.736	0.013	0.013	0.000	0.000	0.000	0.000
82	C	173	GLU	-1	-0.893	-0.948	23.633	0.055	0.055	0.000	0.000	0.000	0.000
83	C	174	PRO	0	-0.017	0.005	23.269	0.030	0.030	0.000	0.000	0.000	0.000
84	C	175	GLY	0	0.070	0.029	20.876	0.012	0.012	0.000	0.000	0.000	0.000
85	C	176	PHE	0	-0.044	-0.032	14.359	0.018	0.018	0.000	0.000	0.000	0.000
86	C	177	MET	0	-0.011	0.001	19.539	-0.043	-0.043	0.000	0.000	0.000	0.000
87	C	178	SER	0	-0.013	0.007	21.001	0.026	0.026	0.000	0.000	0.000	0.000
88	C	179	THR	0	-0.072	-0.055	22.205	0.008	0.008	0.000	0.000	0.000	0.000
89	C	180	SER	0	0.077	0.036	23.355	-0.010	-0.010	0.000	0.000	0.000	0.000
90	C	181	PRO	0	0.013	0.004	23.187	0.013	0.013	0.000	0.000	0.000	0.000
91	C	182	ASP	-1	-0.898	-0.940	25.999	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	183	LYS	1	0.887	0.927	28.625	0.029	0.029	0.000	0.000	0.000	0.000
93	C	184	ALA	0	-0.028	-0.007	29.746	-0.001	-0.001	0.000	0.000	0.000	0.000
94	C	185	TRP	0	0.013	0.009	29.632	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	186	VAL	0	0.024	0.003	33.566	0.005	0.005	0.000	0.000	0.000	0.000
96	C	187	ASN	0	-0.014	-0.025	35.500	-0.003	-0.003	0.000	0.000	0.000	0.000
97	C	188	ASH	0	-0.001	0.011	37.874	0.006	0.006	0.000	0.000	0.000	0.000
98	C	189	THR	0	0.037	-0.022	35.213	0.004	0.004	0.000	0.000	0.000	0.000
99	C	190	LEU	0	-0.020	0.007	34.582	-0.002	-0.002	0.000	0.000	0.000	0.000
100	C	191	LEU	0	-0.036	-0.018	30.024	0.005	0.005	0.000	0.000	0.000	0.000
101	C	192	LYS	1	0.940	0.970	31.916	-0.079	-0.079	0.000	0.000	0.000	0.000
102	C	193	ILE	0	-0.016	-0.016	26.457	0.004	0.004	0.000	0.000	0.000	0.000
103	C	194	ARG	1	0.967	0.987	28.574	-0.139	-0.139	0.000	0.000	0.000	0.000
104	C	195	LEU	0	-0.036	-0.024	23.218	0.012	0.012	0.000	0.000	0.000	0.000
105	C	196	PRO	0	-0.040	0.007	23.922	-0.006	-0.006	0.000	0.000	0.000	0.000
106	C	197	ALA	0	0.046	-0.006	23.864	0.014	0.014	0.000	0.000	0.000	0.000
107	C	198	GLY	0	-0.013	0.001	19.694	0.012	0.012	0.000	0.000	0.000	0.000
108	C	199	HIS	0	0.037	0.033	20.135	0.042	0.042	0.000	0.000	0.000	0.000
109	C	200	GLY	0	0.037	-0.005	16.243	0.044	0.044	0.000	0.000	0.000	0.000
110	C	201	GLY	0	0.009	0.007	15.720	0.026	0.026	0.000	0.000	0.000	0.000
111	C	202	ARG	1	0.787	0.887	12.929	-0.625	-0.625	0.000	0.000	0.000	0.000
112	C	203	LEU	0	0.005	0.010	16.055	-0.054	-0.054	0.000	0.000	0.000	0.000
113	C	204	LEU	0	-0.013	0.005	13.673	-0.015	-0.015	0.000	0.000	0.000	0.000
114	C	213	GLU	-1	-0.905	-0.982	24.175	-0.054	-0.054	0.000	0.000	0.000	0.000
115	C	214	ALA	0	0.002	0.022	22.258	-0.015	-0.015	0.000	0.000	0.000	0.000
116	C	215	GLU	-1	-0.841	-0.922	19.861	-0.053	-0.053	0.000	0.000	0.000	0.000
117	C	216	MET	0	-0.068	-0.005	18.923	0.011	0.011	0.000	0.000	0.000	0.000
118	C	217	LEU	0	0.001	-0.001	14.907	-0.006	-0.006	0.000	0.000	0.000	0.000
119	C	218	PHE	0	0.007	-0.005	16.673	0.065	0.065	0.000	0.000	0.000	0.000
120	C	219	PRO	0	0.002	0.004	14.757	-0.040	-0.040	0.000	0.000	0.000	0.000
121	C	220	THR	0	-0.081	-0.012	16.447	-0.061	-0.061	0.000	0.000	0.000	0.000
122	C	221	GLN	0	0.001	-0.013	18.818	0.063	0.063	0.000	0.000	0.000	0.000
123	C	222	THR	0	-0.037	-0.008	20.539	0.019	0.019	0.000	0.000	0.000	0.000
124	C	223	ARG	1	0.933	0.959	22.718	-0.278	-0.278	0.000	0.000	0.000	0.000
125	C	224	LEU	0	0.019	0.007	26.238	0.008	0.008	0.000	0.000	0.000	0.000
126	C	225	ARG	1	0.921	0.968	28.862	-0.164	-0.164	0.000	0.000	0.000	0.000
127	C	226	VAL	0	0.004	0.014	32.093	-0.002	-0.002	0.000	0.000	0.000	0.000
128	C	227	ASP	-1	-0.820	-0.861	33.625	0.129	0.129	0.000	0.000	0.000	0.000
129	C	228	ARG	1	0.876	0.921	36.596	-0.073	-0.073	0.000	0.000	0.000	0.000
130	C	229	VAL	0	-0.039	-0.008	38.438	-0.001	-0.001	0.000	0.000	0.000	0.000
131	C	230	VAL	0	-0.003	0.002	40.826	-0.001	-0.001	0.000	0.000	0.000	0.000
132	C	231	SER	0	0.011	-0.006	42.649	-0.002	-0.002	0.000	0.000	0.000	0.000
133	C	232	SER	0	0.032	0.005	44.704	0.001	0.001	0.000	0.000	0.000	0.000
134	C	233	THR	0	-0.025	-0.013	46.208	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	234	SER	0	-0.041	-0.005	46.631	0.000	0.000	0.000	0.000	0.000	0.000
136	C	235	GLY	0	0.064	0.031	48.713	-0.002	-0.002	0.000	0.000	0.000	0.000
137	C	236	ASP	-1	-0.936	-0.967	45.210	0.046	0.046	0.000	0.000	0.000	0.000
138	C	237	PHE	0	-0.041	-0.027	42.441	0.003	0.003	0.000	0.000	0.000	0.000
139	C	238	ASP	-1	-0.833	-0.942	43.506	0.023	0.023	0.000	0.000	0.000	0.000
140	C	239	THR	0	-0.021	-0.006	43.578	-0.001	-0.001	0.000	0.000	0.000	0.000
141	C	240	LEU	0	-0.035	-0.017	37.992	0.003	0.003	0.000	0.000	0.000	0.000
142	C	241	LEU	0	0.027	0.016	39.117	0.002	0.002	0.000	0.000	0.000	0.000
143	C	242	ASN	0	-0.004	0.013	39.419	-0.005	-0.005	0.000	0.000	0.000	0.000
144	C	243	THR	0	-0.098	-0.052	37.237	0.003	0.003	0.000	0.000	0.000	0.000
145	C	244	ILE	0	-0.052	-0.023	33.926	0.006	0.006	0.000	0.000	0.000	0.000
146	C	245	PRO	0	0.047	0.057	32.113	-0.006	-0.006	0.000	0.000	0.000	0.000
147	C	246	THR	0	-0.009	-0.010	33.945	-0.004	-0.004	0.000	0.000	0.000	0.000
148	C	256	ARG	1	0.974	0.978	39.071	0.009	0.009	0.000	0.000	0.000	0.000
149	C	257	ILE	0	-0.023	-0.015	39.295	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	258	LYN	0	-0.017	0.014	41.330	0.002	0.002	0.000	0.000	0.000	0.000
151	C	259	ARG	1	0.893	0.930	39.246	-0.031	-0.031	0.000	0.000	0.000	0.000
152	C	260	LEU	0	0.012	0.022	38.152	-0.002	-0.002	0.000	0.000	0.000	0.000
153	C	261	ILE	0	-0.046	-0.031	35.223	0.001	0.001	0.000	0.000	0.000	0.000
154	C	262	GLU	-1	-0.819	-0.893	34.569	0.085	0.085	0.000	0.000	0.000	0.000
155	C	263	VAL	0	-0.011	-0.005	29.814	0.000	0.000	0.000	0.000	0.000	0.000
156	C	264	SER	0	-0.012	-0.060	29.717	0.003	0.003	0.000	0.000	0.000	0.000
157	C	265	VAL	0	0.017	0.015	22.995	-0.003	-0.003	0.000	0.000	0.000	0.000
158	C	266	LEU	0	-0.076	-0.033	24.104	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:68:SER)