FMO DATABASE

FMODB ID: MVGMZ

Calculation Name: 1FTF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FTF

Chain ID: A

ChEMBL ID:

UniProt ID: P0A2W6

Base Structure: X-ray

Registration Date: 2023-09-20

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	116
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-936390.032623
FMO2-HF: Nuclear repulsion	891354.822687
FMO2-HF: Total energy	-45035.209936
FMO2-MP2: Total energy	-45167.540987

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(A:1003:MET)

Summations of interaction energy for fragment #1(A:1003:MET)

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.
-7.634	-6.809	16.153	-7.698	-9.278	-0.007

Interaction energy analysis for fragmet #1(A:1003:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.015

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	A	1005	VAL	0	-0.031	-0.023	2.518	-4.221	-0.177	1.080	-2.111	-3.012	-0.006
4	A	1006	GLY	0	0.062	0.037	4.743	0.726	0.886	-0.001	-0.015	-0.144	0.000
5	A	1007	HIS	0	-0.096	-0.060	8.237	-0.068	-0.068	0.000	0.000	0.000	0.000
6	A	1008	GLY	0	0.045	0.037	11.140	0.118	0.118	0.000	0.000	0.000	0.000
7	A	1009	ILE	0	-0.028	-0.012	14.789	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	1010	ASP	-1	-0.812	-0.909	18.096	-0.333	-0.333	0.000	0.000	0.000	0.000
9	A	1011	ILE	0	0.001	0.005	21.688	0.000	0.000	0.000	0.000	0.000	0.000
10	A	1012	GLU	-1	-0.829	-0.911	25.116	-0.214	-0.214	0.000	0.000	0.000	0.000
11	A	1013	GLU	-1	-0.958	-0.974	28.246	-0.143	-0.143	0.000	0.000	0.000	0.000
12	A	1014	LEU	0	-0.017	-0.023	30.318	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	1015	ALA	0	0.063	0.037	33.095	0.002	0.002	0.000	0.000	0.000	0.000
14	A	1016	SER	0	0.019	0.024	32.922	0.012	0.012	0.000	0.000	0.000	0.000
15	A	1017	ILE	0	-0.008	-0.003	29.934	0.001	0.001	0.000	0.000	0.000	0.000
16	A	1018	GLU	-1	-0.935	-0.977	33.980	-0.135	-0.135	0.000	0.000	0.000	0.000
17	A	1019	SER	0	-0.056	-0.029	37.192	0.010	0.010	0.000	0.000	0.000	0.000
18	A	1020	ALA	0	-0.073	-0.040	35.190	0.006	0.006	0.000	0.000	0.000	0.000
19	A	1021	VAL	0	-0.029	-0.019	35.687	0.001	0.001	0.000	0.000	0.000	0.000
20	A	1022	THR	0	-0.052	-0.034	38.269	0.007	0.007	0.000	0.000	0.000	0.000
21	A	1023	ARG	1	0.884	0.964	38.628	0.142	0.142	0.000	0.000	0.000	0.000
22	A	1024	HIS	0	0.007	0.004	36.482	0.011	0.011	0.000	0.000	0.000	0.000
23	A	1025	GLU	-1	-0.877	-0.943	39.075	-0.150	-0.150	0.000	0.000	0.000	0.000
24	A	1026	GLY	0	-0.008	-0.011	37.722	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	1027	PHE	0	-0.025	-0.014	31.219	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	1028	ALA	0	0.080	0.036	33.098	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	1029	LYS	1	0.990	0.987	32.332	0.186	0.186	0.000	0.000	0.000	0.000
28	A	1030	ARG	1	0.933	0.973	29.825	0.217	0.217	0.000	0.000	0.000	0.000
29	A	1031	VAL	0	-0.035	0.000	27.600	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	1032	LEU	0	-0.019	-0.006	27.505	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	1033	THR	0	0.023	-0.008	25.967	0.020	0.020	0.000	0.000	0.000	0.000
32	A	1034	ALA	0	-0.012	-0.019	29.123	0.014	0.014	0.000	0.000	0.000	0.000
33	A	1035	LEU	0	0.063	0.040	27.234	0.012	0.012	0.000	0.000	0.000	0.000
34	A	1036	GLU	-1	-0.766	-0.864	25.065	-0.352	-0.352	0.000	0.000	0.000	0.000
35	A	1037	MET	0	-0.012	-0.011	29.310	0.013	0.013	0.000	0.000	0.000	0.000
36	A	1038	GLU	-1	-0.878	-0.915	32.701	-0.193	-0.193	0.000	0.000	0.000	0.000
37	A	1039	ARG	1	0.945	0.990	29.085	0.227	0.227	0.000	0.000	0.000	0.000
38	A	1040	PHE	0	0.014	-0.005	32.147	0.011	0.011	0.000	0.000	0.000	0.000
39	A	1041	THR	0	-0.031	-0.031	33.534	0.013	0.013	0.000	0.000	0.000	0.000
40	A	1042	SER	0	-0.042	-0.014	35.413	0.013	0.013	0.000	0.000	0.000	0.000
41	A	1043	LEU	0	-0.116	-0.035	32.002	0.007	0.007	0.000	0.000	0.000	0.000
42	A	1044	LYS	1	0.975	0.972	36.696	0.129	0.129	0.000	0.000	0.000	0.000
43	A	1045	GLY	0	0.024	0.007	37.922	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	1046	ARG	1	0.934	0.933	36.523	0.121	0.121	0.000	0.000	0.000	0.000
45	A	1047	ARG	1	0.988	0.995	33.380	0.141	0.141	0.000	0.000	0.000	0.000
46	A	1048	GLN	0	-0.042	-0.015	32.968	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	1049	ILE	0	0.045	0.015	33.460	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	1050	GLU	-1	-0.820	-0.920	27.850	-0.252	-0.252	0.000	0.000	0.000	0.000
49	A	1051	TYR	0	-0.046	-0.017	27.734	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	1052	LEU	0	-0.011	-0.006	28.192	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	1053	ALA	0	0.031	0.017	28.369	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	1054	GLY	0	0.048	0.026	25.390	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	1055	ARG	1	0.804	0.878	23.832	0.299	0.299	0.000	0.000	0.000	0.000
54	A	1056	TRP	0	-0.019	-0.008	23.928	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	1057	SER	0	0.002	-0.022	23.469	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	1058	ALA	0	0.012	-0.005	19.882	-0.039	-0.039	0.000	0.000	0.000	0.000
57	A	1059	LYS	1	0.778	0.879	19.200	0.317	0.317	0.000	0.000	0.000	0.000
58	A	1060	GLU	-1	-0.880	-0.938	19.819	-0.423	-0.423	0.000	0.000	0.000	0.000
59	A	1061	ALA	0	-0.027	-0.021	17.529	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	1062	PHE	0	0.055	0.006	13.474	-0.077	-0.077	0.000	0.000	0.000	0.000
61	A	1063	SER	0	0.003	-0.002	14.878	-0.086	-0.086	0.000	0.000	0.000	0.000
62	A	1064	LYS	1	0.832	0.925	15.815	0.388	0.388	0.000	0.000	0.000	0.000
63	A	1065	ALA	0	-0.045	-0.003	11.517	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	1066	MET	0	-0.028	-0.008	10.907	-0.136	-0.136	0.000	0.000	0.000	0.000
65	A	1067	GLY	0	-0.011	0.016	12.323	0.044	0.044	0.000	0.000	0.000	0.000
66	A	1068	THR	0	-0.090	-0.057	14.080	0.119	0.119	0.000	0.000	0.000	0.000
67	A	1069	GLY	0	0.074	0.045	17.397	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	1070	ILE	0	0.080	0.034	20.533	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	1071	SER	0	-0.084	-0.040	21.970	0.000	0.000	0.000	0.000	0.000	0.000
70	A	1072	LYS	1	0.851	0.924	17.054	0.489	0.489	0.000	0.000	0.000	0.000
71	A	1073	LEU	0	-0.001	0.010	16.440	0.000	0.000	0.000	0.000	0.000	0.000
72	A	1074	GLY	0	0.037	0.021	20.525	0.019	0.019	0.000	0.000	0.000	0.000
73	A	1075	PHE	0	0.002	-0.021	22.745	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	1076	GLN	0	-0.097	-0.075	24.377	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	1077	ASP	-1	-0.924	-0.942	19.524	-0.507	-0.507	0.000	0.000	0.000	0.000
76	A	1078	LEU	0	-0.029	-0.010	17.930	-0.054	-0.054	0.000	0.000	0.000	0.000
77	A	1079	GLU	-1	-0.815	-0.869	21.157	-0.306	-0.306	0.000	0.000	0.000	0.000
78	A	1080	VAL	0	0.005	0.006	20.035	-0.041	-0.041	0.000	0.000	0.000	0.000
79	A	1081	LEU	0	0.026	0.041	21.889	0.054	0.054	0.000	0.000	0.000	0.000
80	A	1082	ASN	0	-0.050	-0.050	22.256	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	1083	ASN	0	0.073	0.038	18.456	0.052	0.052	0.000	0.000	0.000	0.000
82	A	1084	GLU	-1	-0.884	-0.942	22.152	-0.238	-0.238	0.000	0.000	0.000	0.000
83	A	1085	ARG	1	0.868	0.940	21.120	0.236	0.236	0.000	0.000	0.000	0.000
84	A	1086	GLY	0	0.008	-0.004	23.491	0.012	0.012	0.000	0.000	0.000	0.000
85	A	1087	ALA	0	-0.014	0.013	19.625	0.005	0.005	0.000	0.000	0.000	0.000
86	A	1088	PRO	0	-0.011	-0.001	20.023	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	1089	TYR	0	0.000	-0.010	17.001	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	1090	PHE	0	0.038	-0.002	15.681	0.039	0.039	0.000	0.000	0.000	0.000
89	A	1091	SER	0	-0.080	-0.048	17.530	-0.045	-0.045	0.000	0.000	0.000	0.000
90	A	1092	GLN	0	-0.009	-0.006	19.925	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	1093	ALA	0	0.062	0.011	15.628	0.002	0.002	0.000	0.000	0.000	0.000
92	A	1094	PRO	0	-0.017	0.020	15.145	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	1095	PHE	0	-0.037	-0.035	6.614	0.007	0.007	0.000	0.000	0.000	0.000
94	A	1096	SER	0	-0.003	-0.001	9.755	0.118	0.118	0.000	0.000	0.000	0.000
95	A	1097	GLY	0	0.066	0.048	7.963	0.126	0.126	0.000	0.000	0.000	0.000
96	A	1098	LYS	1	0.780	0.875	4.849	3.179	3.179	0.000	0.000	0.000	0.000
97	A	1099	ILE	0	0.004	0.006	8.421	-0.357	-0.357	0.000	0.000	0.000	0.000
98	A	1100	TRP	0	-0.090	-0.042	6.427	0.526	0.526	0.000	0.000	0.000	0.000
99	A	1101	LEU	0	0.008	0.001	11.409	0.001	0.001	0.000	0.000	0.000	0.000
100	A	1102	SER	0	-0.049	-0.021	15.005	0.073	0.073	0.000	0.000	0.000	0.000
101	A	1103	ILE	0	0.010	-0.002	17.675	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	1104	SER	0	-0.030	-0.007	21.229	0.026	0.026	0.000	0.000	0.000	0.000
103	A	1105	HIS	0	-0.026	-0.010	24.076	0.006	0.006	0.000	0.000	0.000	0.000
104	A	1106	THR	0	0.008	0.003	27.626	0.010	0.010	0.000	0.000	0.000	0.000
105	A	1107	ASP	-1	-0.848	-0.907	31.011	-0.133	-0.133	0.000	0.000	0.000	0.000
106	A	1108	GLN	0	-0.040	-0.025	33.054	0.006	0.006	0.000	0.000	0.000	0.000
107	A	1109	PHE	0	0.018	0.010	28.760	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	1110	VAL	0	0.017	0.021	25.163	0.001	0.001	0.000	0.000	0.000	0.000
109	A	1111	THR	0	-0.045	-0.022	22.397	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	1112	ALA	0	0.026	0.005	19.644	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	1113	SER	0	-0.040	-0.023	15.229	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	1114	VAL	0	0.044	0.008	12.542	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	1115	ILE	0	-0.039	-0.014	7.256	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	1116	LEU	0	0.019	0.028	7.829	0.060	0.060	0.000	0.000	0.000	0.000
115	A	1117	GLU	-1	-0.834	-0.906	2.834	-4.721	-3.720	0.185	-0.358	-0.828	0.000
116	A	1118	GLU	-1	-0.931	-0.969	1.758	-2.252	-6.632	14.889	-5.214	-5.294	-0.001

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Interactive mode: IFIE and PIEDA for fragment #1(A:1003:MET)