FMO DATABASE

FMODB ID: 72LJK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-936741.163144
FMO2-HF: Nuclear repulsion	891705.684168
FMO2-HF: Total energy	-45035.478976
FMO2-MP2: Total energy	-45167.773862

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.
-8.293	-2.12	5.564	-3.817	-7.921	-0.027

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 : -0.003 / q_NPA : -0.006

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	-0.050	-0.029	2.620	-4.565	-1.349	1.677	-1.782	-3.111	-0.009
4	A	1006	GLY	0	0.060	0.039	4.508	0.633	0.823	-0.001	-0.025	-0.163	0.000
5	A	1007	HIS	0	-0.090	-0.060	8.161	0.060	0.060	0.000	0.000	0.000	0.000
6	A	1008	GLY	0	0.041	0.034	11.069	0.040	0.040	0.000	0.000	0.000	0.000
7	A	1009	ILE	0	-0.025	-0.012	14.833	0.010	0.010	0.000	0.000	0.000	0.000
8	A	1010	ASP	-1	-0.818	-0.893	18.254	-0.148	-0.148	0.000	0.000	0.000	0.000
9	A	1011	ILE	0	0.010	0.002	21.833	0.013	0.013	0.000	0.000	0.000	0.000
10	A	1012	GLU	-1	-0.812	-0.883	25.503	-0.090	-0.090	0.000	0.000	0.000	0.000
11	A	1013	GLU	-1	-0.937	-0.967	28.682	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	1014	LEU	0	-0.038	-0.031	31.463	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	1015	ALA	0	0.076	0.034	33.906	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	1016	SER	0	-0.029	-0.002	32.581	0.004	0.004	0.000	0.000	0.000	0.000
15	A	1017	ILE	0	-0.008	-0.004	30.085	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	1018	GLU	-1	-0.927	-0.969	34.168	-0.056	-0.056	0.000	0.000	0.000	0.000
17	A	1019	SER	0	-0.044	-0.019	37.699	0.003	0.003	0.000	0.000	0.000	0.000
18	A	1020	ALA	0	-0.066	-0.033	35.238	0.001	0.001	0.000	0.000	0.000	0.000
19	A	1021	VAL	0	-0.020	-0.020	36.016	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	1022	THR	0	-0.050	-0.034	38.492	0.002	0.002	0.000	0.000	0.000	0.000
21	A	1023	ARG	1	0.883	0.964	38.888	0.064	0.064	0.000	0.000	0.000	0.000
22	A	1024	HIS	0	0.004	-0.010	36.714	0.005	0.005	0.000	0.000	0.000	0.000
23	A	1025	GLU	-1	-0.879	-0.933	38.801	-0.090	-0.090	0.000	0.000	0.000	0.000
24	A	1026	GLY	0	0.012	-0.005	37.520	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	1027	PHE	0	-0.035	-0.017	31.129	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	1028	ALA	0	0.064	0.029	33.070	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	1029	LYS	1	0.981	0.982	32.561	0.133	0.133	0.000	0.000	0.000	0.000
28	A	1030	ARG	1	0.932	0.963	30.416	0.123	0.123	0.000	0.000	0.000	0.000
29	A	1031	VAL	0	-0.017	0.008	27.718	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	1032	LEU	0	-0.021	0.000	27.659	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	1033	THR	0	0.019	-0.020	26.129	0.013	0.013	0.000	0.000	0.000	0.000
32	A	1034	ALA	0	-0.030	-0.017	29.293	0.012	0.012	0.000	0.000	0.000	0.000
33	A	1035	LEU	0	0.096	0.053	27.617	0.010	0.010	0.000	0.000	0.000	0.000
34	A	1036	GLU	-1	-0.766	-0.863	25.671	-0.209	-0.209	0.000	0.000	0.000	0.000
35	A	1037	MET	0	0.005	0.004	30.001	0.014	0.014	0.000	0.000	0.000	0.000
36	A	1038	GLU	-1	-0.883	-0.925	33.394	-0.127	-0.127	0.000	0.000	0.000	0.000
37	A	1039	ARG	1	0.946	0.994	29.612	0.120	0.120	0.000	0.000	0.000	0.000
38	A	1040	PHE	0	0.013	-0.005	32.941	0.009	0.009	0.000	0.000	0.000	0.000
39	A	1041	THR	0	-0.029	-0.025	34.337	0.010	0.010	0.000	0.000	0.000	0.000
40	A	1042	SER	0	-0.032	-0.021	35.985	0.008	0.008	0.000	0.000	0.000	0.000
41	A	1043	LEU	0	-0.098	-0.030	32.513	0.008	0.008	0.000	0.000	0.000	0.000
42	A	1044	LYS	1	0.909	0.945	37.147	0.072	0.072	0.000	0.000	0.000	0.000
43	A	1045	GLY	0	0.057	0.029	38.726	0.001	0.001	0.000	0.000	0.000	0.000
44	A	1046	ARG	1	0.900	0.924	37.553	0.033	0.033	0.000	0.000	0.000	0.000
45	A	1047	ARG	1	0.984	0.989	34.410	0.049	0.049	0.000	0.000	0.000	0.000
46	A	1048	GLN	0	-0.052	-0.021	33.762	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	1049	ILE	0	0.029	0.011	34.299	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	1050	GLU	-1	-0.795	-0.900	28.588	-0.096	-0.096	0.000	0.000	0.000	0.000
49	A	1051	TYR	0	-0.047	-0.020	28.218	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	1052	LEU	0	0.005	-0.001	28.986	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	1053	ALA	0	0.021	0.019	29.019	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	1054	GLY	0	0.050	0.020	26.083	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	1055	ARG	1	0.787	0.871	24.589	0.155	0.155	0.000	0.000	0.000	0.000
54	A	1056	TRP	0	-0.013	-0.010	24.339	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	1057	SER	0	-0.021	-0.035	23.984	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	1058	ALA	0	0.025	-0.004	20.461	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	1059	LYS	1	0.780	0.882	19.365	0.194	0.194	0.000	0.000	0.000	0.000
58	A	1060	GLU	-1	-0.814	-0.903	19.870	-0.247	-0.247	0.000	0.000	0.000	0.000
59	A	1061	ALA	0	-0.019	-0.015	17.795	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	1062	PHE	0	0.045	0.004	13.560	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	1063	SER	0	0.000	-0.012	14.896	-0.075	-0.075	0.000	0.000	0.000	0.000
62	A	1064	LYS	1	0.825	0.905	15.988	0.147	0.147	0.000	0.000	0.000	0.000
63	A	1065	ALA	0	-0.036	0.001	11.626	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	1066	MET	0	-0.044	-0.007	10.985	-0.123	-0.123	0.000	0.000	0.000	0.000
65	A	1067	GLY	0	-0.012	0.006	12.698	0.041	0.041	0.000	0.000	0.000	0.000
66	A	1068	THR	0	-0.097	-0.052	14.244	0.070	0.070	0.000	0.000	0.000	0.000
67	A	1069	GLY	0	0.076	0.041	17.688	0.005	0.005	0.000	0.000	0.000	0.000
68	A	1070	ILE	0	0.028	0.005	20.835	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	1071	SER	0	-0.082	-0.044	22.164	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	1072	LYS	1	0.867	0.934	17.090	0.337	0.337	0.000	0.000	0.000	0.000
71	A	1073	LEU	0	-0.007	0.013	16.756	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	1074	GLY	0	0.029	0.015	20.846	0.011	0.011	0.000	0.000	0.000	0.000
73	A	1075	PHE	0	-0.024	-0.033	23.176	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	1076	GLN	0	-0.100	-0.072	25.040	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	1077	ASP	-1	-0.898	-0.932	19.396	-0.407	-0.407	0.000	0.000	0.000	0.000
76	A	1078	LEU	0	-0.021	0.004	18.038	-0.037	-0.037	0.000	0.000	0.000	0.000
77	A	1079	GLU	-1	-0.817	-0.858	21.150	-0.209	-0.209	0.000	0.000	0.000	0.000
78	A	1080	VAL	0	0.015	0.011	20.516	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	1081	LEU	0	0.021	0.037	22.401	0.036	0.036	0.000	0.000	0.000	0.000
80	A	1082	ASN	0	-0.043	-0.050	22.980	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	1083	ASN	0	0.078	0.042	19.307	0.022	0.022	0.000	0.000	0.000	0.000
82	A	1084	GLU	-1	-0.904	-0.953	22.451	-0.138	-0.138	0.000	0.000	0.000	0.000
83	A	1085	ARG	1	0.885	0.948	21.943	0.072	0.072	0.000	0.000	0.000	0.000
84	A	1086	GLY	0	0.005	0.002	24.295	0.016	0.016	0.000	0.000	0.000	0.000
85	A	1087	ALA	0	-0.008	0.012	20.272	0.002	0.002	0.000	0.000	0.000	0.000
86	A	1088	PRO	0	-0.009	-0.005	20.639	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	1089	TYR	0	-0.002	-0.010	17.603	0.012	0.012	0.000	0.000	0.000	0.000
88	A	1090	PHE	0	0.034	-0.001	16.397	0.018	0.018	0.000	0.000	0.000	0.000
89	A	1091	SER	0	-0.087	-0.065	18.034	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	1092	GLN	0	-0.011	-0.002	19.880	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	1093	ALA	0	0.047	0.003	15.460	0.017	0.017	0.000	0.000	0.000	0.000
92	A	1094	PRO	0	-0.005	0.025	15.123	-0.049	-0.049	0.000	0.000	0.000	0.000
93	A	1095	PHE	0	-0.041	-0.027	6.478	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	1096	SER	0	-0.043	-0.032	9.732	0.180	0.180	0.000	0.000	0.000	0.000
95	A	1097	GLY	0	0.070	0.054	7.615	0.081	0.081	0.000	0.000	0.000	0.000
96	A	1098	LYS	1	0.782	0.867	4.759	2.836	2.922	-0.001	-0.004	-0.081	0.000
97	A	1099	ILE	0	-0.002	0.001	8.910	-0.187	-0.187	0.000	0.000	0.000	0.000
98	A	1100	TRP	0	-0.072	-0.035	7.410	0.097	0.097	0.000	0.000	0.000	0.000
99	A	1101	LEU	0	0.002	-0.002	12.214	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	1102	SER	0	-0.056	-0.024	15.859	0.044	0.044	0.000	0.000	0.000	0.000
101	A	1103	ILE	0	0.020	0.000	18.757	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	1104	SER	0	-0.041	-0.007	22.381	0.014	0.014	0.000	0.000	0.000	0.000
103	A	1105	HIS	0	-0.033	-0.021	25.301	0.001	0.001	0.000	0.000	0.000	0.000
104	A	1106	THR	0	0.017	0.005	28.879	0.007	0.007	0.000	0.000	0.000	0.000
105	A	1107	ASP	-1	-0.848	-0.915	32.308	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	1108	GLN	0	-0.020	-0.006	34.237	0.002	0.002	0.000	0.000	0.000	0.000
107	A	1109	PHE	0	0.015	0.015	29.656	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	1110	VAL	0	-0.003	0.006	26.201	0.003	0.003	0.000	0.000	0.000	0.000
109	A	1111	THR	0	-0.029	-0.026	23.333	0.005	0.005	0.000	0.000	0.000	0.000
110	A	1112	ALA	0	0.026	0.013	20.392	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	1113	SER	0	-0.036	-0.021	16.054	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	1114	VAL	0	0.051	0.020	12.764	0.004	0.004	0.000	0.000	0.000	0.000
113	A	1115	ILE	0	-0.040	-0.010	7.888	0.036	0.036	0.000	0.000	0.000	0.000
114	A	1116	LEU	0	0.009	0.026	8.005	0.076	0.076	0.000	0.000	0.000	0.000
115	A	1117	GLU	-1	-0.812	-0.893	3.324	-1.639	-0.959	0.015	-0.157	-0.539	0.000
116	A	1118	GLU	-1	-0.899	-0.956	2.176	-5.259	-3.258	3.874	-1.849	-4.027	-0.018

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