FMO DATABASE

FMODB ID: VQYL1

Calculation Name: 3EMO-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EMO

Chain ID: C

ChEMBL ID:

UniProt ID: Q48152

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
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	126
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-650542.043203
FMO2-HF: Nuclear repulsion	606686.905781
FMO2-HF: Total energy	-43855.137421
FMO2-MP2: Total energy	-43983.593566

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:973:VAL)

Summations of interaction energy for fragment #1(C:973:VAL)

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.
-2.754	-0.588	0.032	-0.879	-1.32	0.002

Interaction energy analysis for fragmet #1(C:973:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.025

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

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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	975	ILE	0	-0.007	-0.003	3.103	-2.254	-0.088	0.032	-0.879	-1.320	0.002
4	C	976	ASP	-1	-0.887	-0.939	5.511	-0.321	-0.321	0.000	0.000	0.000	0.000
5	C	977	ASN	0	-0.072	-0.042	8.777	0.029	0.029	0.000	0.000	0.000	0.000
6	C	978	VAL	0	0.034	0.034	9.329	-0.024	-0.024	0.000	0.000	0.000	0.000
7	C	979	ALA	0	-0.013	-0.005	12.145	0.082	0.082	0.000	0.000	0.000	0.000
8	C	980	ASN	0	-0.030	-0.022	15.625	-0.029	-0.029	0.000	0.000	0.000	0.000
9	C	981	GLY	0	0.068	0.052	17.329	0.000	0.000	0.000	0.000	0.000	0.000
10	C	982	ASP	-1	-0.886	-0.956	18.288	-0.128	-0.128	0.000	0.000	0.000	0.000
11	C	983	ILE	0	-0.061	0.003	20.611	-0.005	-0.005	0.000	0.000	0.000	0.000
12	C	984	SER	0	0.037	0.012	22.457	0.019	0.019	0.000	0.000	0.000	0.000
13	C	985	ALA	0	-0.038	-0.024	23.767	-0.005	-0.005	0.000	0.000	0.000	0.000
14	C	986	THR	0	-0.037	-0.033	24.884	0.003	0.003	0.000	0.000	0.000	0.000
15	C	987	SER	0	-0.030	-0.021	20.463	-0.014	-0.014	0.000	0.000	0.000	0.000
16	C	988	THR	0	-0.027	-0.023	17.837	0.013	0.013	0.000	0.000	0.000	0.000
17	C	989	ASP	-1	-0.875	-0.903	16.306	-0.309	-0.309	0.000	0.000	0.000	0.000
18	C	990	ALA	0	-0.026	-0.013	11.447	0.011	0.011	0.000	0.000	0.000	0.000
19	C	991	ILE	0	0.021	0.010	13.261	0.044	0.044	0.000	0.000	0.000	0.000
20	C	992	ASN	0	-0.004	-0.028	12.549	-0.014	-0.014	0.000	0.000	0.000	0.000
21	C	993	GLY	0	0.038	0.003	13.475	0.062	0.062	0.000	0.000	0.000	0.000
22	C	994	SER	0	-0.002	-0.001	14.835	0.050	0.050	0.000	0.000	0.000	0.000
23	C	995	GLN	0	0.039	0.003	17.524	0.003	0.003	0.000	0.000	0.000	0.000
24	C	996	LEU	0	0.036	0.028	14.810	0.024	0.024	0.000	0.000	0.000	0.000
25	C	997	TYR	0	0.006	0.003	18.236	0.029	0.029	0.000	0.000	0.000	0.000
26	C	998	ALA	0	-0.013	-0.005	19.909	0.014	0.014	0.000	0.000	0.000	0.000
27	C	999	VAL	0	0.021	0.010	21.213	0.011	0.011	0.000	0.000	0.000	0.000
28	C	1000	ALA	0	0.011	-0.001	19.968	0.012	0.012	0.000	0.000	0.000	0.000
29	C	1001	LYS	1	0.909	0.960	22.106	0.001	0.001	0.000	0.000	0.000	0.000
30	C	1002	GLY	0	0.044	0.023	24.910	0.004	0.004	0.000	0.000	0.000	0.000
31	C	1003	VAL	0	0.017	0.013	24.673	0.003	0.003	0.000	0.000	0.000	0.000
32	C	1004	THR	0	-0.006	0.001	24.632	0.009	0.009	0.000	0.000	0.000	0.000
33	C	1005	ASN	0	-0.028	-0.014	27.257	0.007	0.007	0.000	0.000	0.000	0.000
34	C	1006	LEU	0	0.024	0.013	30.117	0.001	0.001	0.000	0.000	0.000	0.000
35	C	1007	ALA	0	0.010	0.013	29.226	0.000	0.000	0.000	0.000	0.000	0.000
36	C	1008	GLY	0	0.052	0.015	31.263	0.000	0.000	0.000	0.000	0.000	0.000
37	C	1009	GLN	0	-0.055	-0.032	33.496	-0.002	-0.002	0.000	0.000	0.000	0.000
38	C	1010	VAL	0	-0.082	-0.058	34.073	-0.002	-0.002	0.000	0.000	0.000	0.000
39	C	1011	ASN	0	0.034	0.041	34.710	0.005	0.005	0.000	0.000	0.000	0.000
40	C	1012	ASN	0	0.014	-0.009	36.677	0.002	0.002	0.000	0.000	0.000	0.000
41	C	1013	LEU	0	-0.085	-0.035	39.212	-0.003	-0.003	0.000	0.000	0.000	0.000
42	C	1014	GLU	-1	-0.839	-0.918	38.813	0.036	0.036	0.000	0.000	0.000	0.000
43	C	1015	GLY	0	0.011	0.017	40.869	0.001	0.001	0.000	0.000	0.000	0.000
44	C	1016	LYS	1	0.882	0.920	43.074	-0.019	-0.019	0.000	0.000	0.000	0.000
45	C	1017	VAL	0	0.057	0.034	44.292	-0.002	-0.002	0.000	0.000	0.000	0.000
46	C	1018	ASN	0	0.075	0.030	45.014	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	1019	LYS	1	0.913	0.961	47.505	-0.025	-0.025	0.000	0.000	0.000	0.000
48	C	1020	VAL	0	-0.008	-0.011	49.127	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	1021	GLY	0	0.054	0.032	50.421	-0.001	-0.001	0.000	0.000	0.000	0.000
50	C	1022	LYS	1	0.960	0.993	49.400	-0.031	-0.031	0.000	0.000	0.000	0.000
51	C	1023	ARG	1	0.862	0.905	52.807	-0.021	-0.021	0.000	0.000	0.000	0.000
52	C	1024	ALA	0	-0.015	0.007	54.855	-0.001	-0.001	0.000	0.000	0.000	0.000
53	C	1025	ASP	-1	-0.815	-0.914	55.553	0.021	0.021	0.000	0.000	0.000	0.000
54	C	1026	ALA	0	-0.012	-0.017	57.939	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	1027	GLY	0	-0.023	0.002	59.344	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	1028	THR	0	0.014	0.005	60.627	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	1029	ALA	0	-0.007	-0.014	62.139	0.000	0.000	0.000	0.000	0.000	0.000
58	C	1030	SER	0	-0.017	-0.016	63.718	0.000	0.000	0.000	0.000	0.000	0.000
59	C	1031	ALA	0	0.008	0.001	65.474	0.000	0.000	0.000	0.000	0.000	0.000
60	C	1032	LEU	0	0.030	0.028	65.314	0.000	0.000	0.000	0.000	0.000	0.000
61	C	1033	ALA	0	-0.006	0.011	68.449	0.000	0.000	0.000	0.000	0.000	0.000
62	C	1034	ALA	0	0.021	-0.005	70.165	0.000	0.000	0.000	0.000	0.000	0.000
63	C	1035	SER	0	-0.062	-0.037	71.375	0.000	0.000	0.000	0.000	0.000	0.000
64	C	1036	GLN	0	-0.017	0.002	72.841	-0.001	-0.001	0.000	0.000	0.000	0.000
65	C	1037	LEU	0	-0.032	-0.003	74.270	0.000	0.000	0.000	0.000	0.000	0.000
66	C	1038	PRO	0	-0.015	-0.011	76.970	0.000	0.000	0.000	0.000	0.000	0.000
67	C	1039	GLN	0	0.018	0.016	80.720	0.000	0.000	0.000	0.000	0.000	0.000
68	C	1040	ALA	0	0.000	-0.004	82.866	0.000	0.000	0.000	0.000	0.000	0.000
69	C	1041	THR	0	0.030	-0.004	86.511	0.000	0.000	0.000	0.000	0.000	0.000
70	C	1042	MET	0	0.027	0.021	89.352	0.000	0.000	0.000	0.000	0.000	0.000
71	C	1043	PRO	0	0.066	0.017	91.969	0.000	0.000	0.000	0.000	0.000	0.000
72	C	1044	GLY	0	0.031	0.036	92.876	0.000	0.000	0.000	0.000	0.000	0.000
73	C	1045	LYS	1	0.859	0.931	90.936	-0.007	-0.007	0.000	0.000	0.000	0.000
74	C	1046	SER	0	-0.023	-0.030	86.951	0.000	0.000	0.000	0.000	0.000	0.000
75	C	1047	MET	0	-0.038	0.006	83.360	0.000	0.000	0.000	0.000	0.000	0.000
76	C	1048	VAL	0	0.009	-0.008	81.619	0.000	0.000	0.000	0.000	0.000	0.000
77	C	1049	ALA	0	0.002	0.010	78.893	0.000	0.000	0.000	0.000	0.000	0.000
78	C	1050	ILE	0	0.000	-0.011	73.843	0.000	0.000	0.000	0.000	0.000	0.000
79	C	1051	ALA	0	0.002	0.014	73.449	0.000	0.000	0.000	0.000	0.000	0.000
80	C	1052	GLY	0	0.020	-0.007	70.095	0.000	0.000	0.000	0.000	0.000	0.000
81	C	1053	SER	0	-0.081	-0.035	67.012	0.000	0.000	0.000	0.000	0.000	0.000
82	C	1054	SER	0	0.007	-0.021	63.771	0.001	0.001	0.000	0.000	0.000	0.000
83	C	1055	TYR	0	0.011	0.007	59.214	0.000	0.000	0.000	0.000	0.000	0.000
84	C	1056	GLN	0	0.068	0.035	57.006	0.000	0.000	0.000	0.000	0.000	0.000
85	C	1057	GLY	0	-0.009	0.005	57.419	0.001	0.001	0.000	0.000	0.000	0.000
86	C	1058	GLN	0	-0.049	-0.011	55.952	0.001	0.001	0.000	0.000	0.000	0.000
87	C	1059	ASN	0	0.040	0.029	60.073	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	1060	GLY	0	-0.024	-0.009	63.558	0.000	0.000	0.000	0.000	0.000	0.000
89	C	1061	LEU	0	-0.017	-0.009	65.756	0.000	0.000	0.000	0.000	0.000	0.000
90	C	1062	ALA	0	0.021	-0.005	68.857	0.000	0.000	0.000	0.000	0.000	0.000
91	C	1063	ILE	0	0.032	0.031	71.651	0.000	0.000	0.000	0.000	0.000	0.000
92	C	1064	GLY	0	0.054	0.020	74.950	0.000	0.000	0.000	0.000	0.000	0.000
93	C	1065	VAL	0	-0.029	0.009	77.460	0.000	0.000	0.000	0.000	0.000	0.000
94	C	1066	SER	0	0.016	0.009	80.842	0.000	0.000	0.000	0.000	0.000	0.000
95	C	1067	ARG	1	0.957	0.979	83.417	-0.006	-0.006	0.000	0.000	0.000	0.000
96	C	1068	ILE	0	-0.025	0.009	87.003	0.000	0.000	0.000	0.000	0.000	0.000
97	C	1069	SER	0	0.008	-0.003	89.690	0.000	0.000	0.000	0.000	0.000	0.000
98	C	1070	ASP	-1	-0.810	-0.922	92.233	0.005	0.005	0.000	0.000	0.000	0.000
99	C	1071	ASN	0	-0.023	-0.003	94.612	0.000	0.000	0.000	0.000	0.000	0.000
100	C	1072	GLY	0	-0.012	-0.020	93.173	0.000	0.000	0.000	0.000	0.000	0.000
101	C	1073	LYS	1	0.897	0.956	92.186	-0.003	-0.003	0.000	0.000	0.000	0.000
102	C	1074	VAL	0	-0.008	0.000	87.568	0.000	0.000	0.000	0.000	0.000	0.000
103	C	1075	ILE	0	-0.005	0.010	84.428	0.000	0.000	0.000	0.000	0.000	0.000
104	C	1076	ILE	0	0.007	0.002	82.779	0.000	0.000	0.000	0.000	0.000	0.000
105	C	1077	ARG	1	0.881	0.927	77.328	-0.008	-0.008	0.000	0.000	0.000	0.000
106	C	1078	LEU	0	0.015	-0.003	77.236	0.000	0.000	0.000	0.000	0.000	0.000
107	C	1079	SER	0	-0.024	-0.027	73.907	0.000	0.000	0.000	0.000	0.000	0.000
108	C	1080	GLY	0	-0.018	0.005	71.551	0.000	0.000	0.000	0.000	0.000	0.000
109	C	1081	THR	0	-0.013	-0.018	67.204	0.000	0.000	0.000	0.000	0.000	0.000
110	C	1082	THR	0	0.010	0.019	64.522	0.000	0.000	0.000	0.000	0.000	0.000
111	C	1083	ASN	0	0.069	0.038	60.992	0.001	0.001	0.000	0.000	0.000	0.000
112	C	1084	SER	0	0.032	0.020	59.264	0.000	0.000	0.000	0.000	0.000	0.000
113	C	1085	GLN	0	0.010	0.001	54.580	0.001	0.001	0.000	0.000	0.000	0.000
114	C	1086	GLY	0	-0.006	0.015	58.196	0.000	0.000	0.000	0.000	0.000	0.000
115	C	1087	LYS	1	0.752	0.862	56.701	-0.018	-0.018	0.000	0.000	0.000	0.000
116	C	1088	THR	0	0.041	0.008	61.340	0.000	0.000	0.000	0.000	0.000	0.000
117	C	1089	GLY	0	0.026	0.019	64.475	0.000	0.000	0.000	0.000	0.000	0.000
118	C	1090	VAL	0	-0.014	-0.015	66.982	0.000	0.000	0.000	0.000	0.000	0.000
119	C	1091	ALA	0	0.010	0.017	70.212	0.000	0.000	0.000	0.000	0.000	0.000
120	C	1092	ALA	0	-0.004	-0.010	72.648	0.000	0.000	0.000	0.000	0.000	0.000
121	C	1093	GLY	0	0.016	0.020	75.998	0.000	0.000	0.000	0.000	0.000	0.000
122	C	1094	VAL	0	-0.015	-0.010	78.539	0.000	0.000	0.000	0.000	0.000	0.000
123	C	1095	GLY	0	0.016	0.010	81.853	0.000	0.000	0.000	0.000	0.000	0.000
124	C	1096	TYR	0	0.026	0.008	84.487	0.000	0.000	0.000	0.000	0.000	0.000
125	C	1097	GLN	0	0.031	0.024	87.914	0.000	0.000	0.000	0.000	0.000	0.000
126	C	1098	TRP	0	-0.015	-0.005	88.088	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:973:VAL)