FMO DATABASE

FMODB ID: JL9M9

Calculation Name: 1FTP-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FTP

Chain ID: B

ChEMBL ID:

UniProt ID: P41496

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	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	133
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1186212.895889
FMO2-HF: Nuclear repulsion	1134516.098552
FMO2-HF: Total energy	-51696.797338
FMO2-MP2: Total energy	-51850.103831

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(B:1:VAL)

Summations of interaction energy for fragment #1(B:1: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.
-16.433	-6.933	18.499	-10.318	-17.681	-0.073

Interaction energy analysis for fragmet #1(B:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.080 / q_NPA : 0.037

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	B	3	GLU	-1	-0.903	-0.932	1.862	-15.406	-15.652	11.235	-5.427	-5.562	-0.052
4	B	4	PHE	0	-0.051	-0.040	2.377	-1.099	0.717	1.985	-1.299	-2.503	0.002
5	B	5	ALA	0	-0.024	-0.010	5.230	0.396	0.516	-0.001	-0.009	-0.110	0.000
6	B	6	GLY	0	-0.019	-0.004	6.497	0.055	0.055	0.000	0.000	0.000	0.000
7	B	7	ILE	0	-0.039	-0.001	7.909	0.110	0.110	0.000	0.000	0.000	0.000
8	B	8	LYS	1	0.951	0.979	9.933	0.272	0.272	0.000	0.000	0.000	0.000
9	B	9	TYR	0	0.033	0.001	7.166	-0.014	-0.014	0.000	0.000	0.000	0.000
10	B	10	LYS	1	0.942	0.967	12.536	0.089	0.089	0.000	0.000	0.000	0.000
11	B	11	LEU	0	-0.092	-0.036	15.867	0.007	0.007	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.970	-0.992	16.996	-0.032	-0.032	0.000	0.000	0.000	0.000
13	B	13	SER	0	-0.004	-0.006	18.153	0.009	0.009	0.000	0.000	0.000	0.000
14	B	14	GLN	0	0.066	0.037	18.396	0.008	0.008	0.000	0.000	0.000	0.000
15	B	15	THR	0	-0.033	-0.004	20.040	-0.004	-0.004	0.000	0.000	0.000	0.000
16	B	16	ASN	0	0.047	0.004	21.151	0.001	0.001	0.000	0.000	0.000	0.000
17	B	17	PHE	0	0.047	0.010	19.056	0.003	0.003	0.000	0.000	0.000	0.000
18	B	18	GLU	-1	-0.884	-0.941	22.344	0.023	0.023	0.000	0.000	0.000	0.000
19	B	19	GLU	-1	-0.841	-0.924	25.401	0.042	0.042	0.000	0.000	0.000	0.000
20	B	20	TYR	0	0.004	-0.002	19.624	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	21	MET	0	-0.020	0.000	23.223	-0.003	-0.003	0.000	0.000	0.000	0.000
22	B	22	LYS	1	0.882	0.936	24.844	-0.034	-0.034	0.000	0.000	0.000	0.000
23	B	23	ALA	0	-0.026	-0.006	25.115	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	24	ILE	0	-0.063	-0.025	22.147	0.000	0.000	0.000	0.000	0.000	0.000
25	B	25	GLY	0	0.011	0.015	26.048	-0.003	-0.003	0.000	0.000	0.000	0.000
26	B	26	VAL	0	0.004	0.017	25.266	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	27	GLY	0	0.037	0.031	28.601	0.001	0.001	0.000	0.000	0.000	0.000
28	B	28	ALA	0	-0.012	-0.035	31.052	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	29	ILE	0	0.019	0.000	32.475	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	30	GLU	-1	-0.851	-0.924	28.669	0.008	0.008	0.000	0.000	0.000	0.000
31	B	31	ARG	1	0.847	0.917	27.492	-0.026	-0.026	0.000	0.000	0.000	0.000
32	B	32	LYS	1	0.963	0.974	27.610	-0.009	-0.009	0.000	0.000	0.000	0.000
33	B	33	ALA	0	0.024	0.024	28.838	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.016	0.004	24.952	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	35	LEU	0	-0.075	-0.031	23.947	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	36	ALA	0	-0.022	-0.002	25.913	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	37	LEU	0	-0.069	-0.032	22.790	-0.007	-0.007	0.000	0.000	0.000	0.000
38	B	38	SER	0	0.004	-0.013	20.588	0.004	0.004	0.000	0.000	0.000	0.000
39	B	39	PRO	0	-0.023	-0.003	16.660	-0.011	-0.011	0.000	0.000	0.000	0.000
40	B	40	VAL	0	-0.008	-0.003	14.681	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	41	ILE	0	-0.022	-0.017	9.518	0.012	0.012	0.000	0.000	0.000	0.000
42	B	42	GLU	-1	-0.902	-0.964	9.389	-0.377	-0.377	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.022	0.009	2.622	-0.523	0.017	0.334	-0.164	-0.710	0.000
44	B	44	GLU	-1	-0.923	-0.967	7.089	-0.386	-0.386	0.000	0.000	0.000	0.000
45	B	45	ILE	0	-0.033	-0.018	5.068	0.010	0.010	0.000	0.000	0.000	0.000
46	B	46	LEU	0	-0.037	-0.024	7.945	0.019	0.019	0.000	0.000	0.000	0.000
47	B	47	ASP	-1	-0.865	-0.948	10.934	-0.110	-0.110	0.000	0.000	0.000	0.000
48	B	48	GLY	0	-0.021	-0.007	12.107	0.037	0.037	0.000	0.000	0.000	0.000
49	B	49	ASP	-1	-0.931	-0.970	8.572	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	50	LYS	1	0.847	0.933	8.419	0.101	0.101	0.000	0.000	0.000	0.000
51	B	51	PHE	0	0.015	0.025	3.049	-0.760	0.085	0.171	-0.280	-0.736	-0.002
52	B	52	LYS	1	0.951	0.974	7.614	0.188	0.188	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.009	0.025	7.086	-0.074	-0.074	0.000	0.000	0.000	0.000
54	B	54	THR	0	0.003	-0.002	9.899	0.034	0.034	0.000	0.000	0.000	0.000
55	B	55	SER	0	-0.033	-0.022	12.658	-0.013	-0.013	0.000	0.000	0.000	0.000
56	B	56	LYS	1	0.955	0.988	15.328	0.165	0.165	0.000	0.000	0.000	0.000
57	B	57	THR	0	0.005	-0.013	18.373	0.001	0.001	0.000	0.000	0.000	0.000
58	B	58	ALA	0	0.009	-0.004	21.579	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	59	ILE	0	0.007	0.003	24.929	0.001	0.001	0.000	0.000	0.000	0.000
60	B	60	LYS	1	0.954	0.983	22.193	0.011	0.011	0.000	0.000	0.000	0.000
61	B	61	ASN	0	0.049	0.033	19.248	0.000	0.000	0.000	0.000	0.000	0.000
62	B	62	THR	0	-0.016	-0.005	16.147	0.011	0.011	0.000	0.000	0.000	0.000
63	B	63	GLU	-1	-0.932	-0.991	14.474	-0.104	-0.104	0.000	0.000	0.000	0.000
64	B	64	PHE	0	0.014	0.014	10.295	0.009	0.009	0.000	0.000	0.000	0.000
65	B	65	THR	0	0.016	-0.004	11.718	-0.024	-0.024	0.000	0.000	0.000	0.000
66	B	66	PHE	0	-0.009	0.002	5.701	0.016	0.016	0.000	0.000	0.000	0.000
67	B	67	LYS	1	1.031	1.022	9.223	-0.082	-0.082	0.000	0.000	0.000	0.000
68	B	68	LEU	0	-0.029	-0.025	4.191	-0.100	0.025	-0.001	-0.011	-0.113	0.000
69	B	69	GLY	0	-0.043	-0.033	8.343	-0.019	-0.019	0.000	0.000	0.000	0.000
70	B	70	GLU	-1	-0.972	-0.981	11.412	0.074	0.074	0.000	0.000	0.000	0.000
71	B	71	GLU	-1	-0.916	-0.981	13.134	0.110	0.110	0.000	0.000	0.000	0.000
72	B	72	PHE	0	-0.003	-0.001	11.541	-0.016	-0.016	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.951	-0.980	16.216	0.058	0.058	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.784	-0.874	15.407	0.085	0.085	0.000	0.000	0.000	0.000
75	B	75	GLU	-1	-0.975	-0.977	18.027	0.015	0.015	0.000	0.000	0.000	0.000
76	B	76	THR	0	-0.057	-0.055	19.450	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	77	LEU	0	-0.017	-0.027	19.262	-0.008	-0.008	0.000	0.000	0.000	0.000
78	B	78	ASP	-1	-0.810	-0.863	21.551	0.041	0.041	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.005	0.023	24.015	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	80	ARG	1	0.850	0.902	22.584	-0.059	-0.059	0.000	0.000	0.000	0.000
81	B	81	LYS	1	0.974	0.989	22.195	-0.034	-0.034	0.000	0.000	0.000	0.000
82	B	82	VAL	0	-0.034	-0.022	18.781	0.002	0.002	0.000	0.000	0.000	0.000
83	B	83	LYS	1	0.938	0.989	19.002	-0.079	-0.079	0.000	0.000	0.000	0.000
84	B	84	SER	0	-0.010	-0.045	14.200	0.009	0.009	0.000	0.000	0.000	0.000
85	B	85	THR	0	0.053	0.042	12.195	-0.012	-0.012	0.000	0.000	0.000	0.000
86	B	86	ILE	0	-0.001	0.004	6.602	0.011	0.011	0.000	0.000	0.000	0.000
87	B	87	THR	0	-0.013	0.008	7.421	0.012	0.012	0.000	0.000	0.000	0.000
88	B	88	GLN	0	0.017	-0.005	3.174	0.237	2.119	0.162	-0.735	-1.309	-0.005
89	B	89	ASP	-1	-0.914	-0.937	5.723	0.664	0.664	0.000	0.000	0.000	0.000
90	B	90	GLY	0	-0.018	-0.009	6.877	-0.022	-0.022	0.000	0.000	0.000	0.000
91	B	91	PRO	0	0.031	0.002	3.717	-0.700	-0.003	0.027	-0.239	-0.483	0.001
92	B	92	ASN	0	-0.026	-0.015	2.260	3.492	4.945	3.710	-1.931	-3.233	-0.014
93	B	93	LYS	1	1.010	1.013	3.197	-1.583	-1.645	0.062	0.431	-0.431	0.000
94	B	94	LEU	0	-0.050	-0.005	2.577	-1.143	0.041	0.492	-0.270	-1.406	0.000
95	B	95	VAL	0	0.012	-0.007	4.913	-0.105	-0.080	-0.001	-0.005	-0.019	0.000
96	B	96	HIS	0	-0.037	-0.018	8.662	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	97	GLU	-1	-0.933	-0.962	10.875	0.171	0.171	0.000	0.000	0.000	0.000
98	B	98	GLN	0	-0.027	-0.001	14.540	-0.011	-0.011	0.000	0.000	0.000	0.000
99	B	99	LYS	1	0.937	0.962	17.340	-0.130	-0.130	0.000	0.000	0.000	0.000
100	B	100	GLY	0	-0.031	-0.022	20.650	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	101	ASP	-1	-0.893	-0.958	24.066	0.061	0.061	0.000	0.000	0.000	0.000
102	B	102	HIS	0	-0.048	-0.018	23.351	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	103	PRO	0	0.006	0.023	21.025	0.004	0.004	0.000	0.000	0.000	0.000
104	B	104	THR	0	-0.030	-0.031	16.514	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	105	ILE	0	0.010	0.014	13.399	0.011	0.011	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.035	-0.023	10.628	-0.015	-0.015	0.000	0.000	0.000	0.000
107	B	107	ILE	0	-0.005	-0.005	8.477	0.038	0.038	0.000	0.000	0.000	0.000
108	B	108	ARG	1	0.884	0.936	5.908	-0.233	-0.233	0.000	0.000	0.000	0.000
109	B	109	GLU	-1	-0.892	-0.951	5.349	0.648	0.648	0.000	0.000	0.000	0.000
110	B	110	PHE	0	-0.048	-0.018	3.193	-1.452	-0.331	0.324	-0.379	-1.066	-0.003
111	B	111	SER	0	0.070	0.035	5.599	0.092	0.092	0.000	0.000	0.000	0.000
112	B	112	LYS	1	0.964	0.983	7.143	1.101	1.101	0.000	0.000	0.000	0.000
113	B	113	GLU	-1	-0.921	-0.969	9.673	-0.122	-0.122	0.000	0.000	0.000	0.000
114	B	114	GLN	0	-0.041	-0.023	10.417	0.016	0.016	0.000	0.000	0.000	0.000
115	B	115	CYS	0	-0.046	-0.004	6.833	0.005	0.005	0.000	0.000	0.000	0.000
116	B	116	VAL	0	-0.019	-0.017	9.135	-0.030	-0.030	0.000	0.000	0.000	0.000
117	B	117	ILE	0	0.009	-0.002	9.862	0.057	0.057	0.000	0.000	0.000	0.000
118	B	118	THR	0	0.008	0.002	11.587	-0.040	-0.040	0.000	0.000	0.000	0.000
119	B	119	ILE	0	-0.010	-0.010	13.315	0.019	0.019	0.000	0.000	0.000	0.000
120	B	120	LYS	1	0.905	0.968	15.929	-0.150	-0.150	0.000	0.000	0.000	0.000
121	B	121	LEU	0	0.018	0.027	18.212	0.003	0.003	0.000	0.000	0.000	0.000
122	B	122	GLY	0	0.026	0.008	21.249	-0.009	-0.009	0.000	0.000	0.000	0.000
123	B	123	ASP	-1	-0.883	-0.957	22.689	0.107	0.107	0.000	0.000	0.000	0.000
124	B	124	LEU	0	-0.088	-0.026	21.602	0.000	0.000	0.000	0.000	0.000	0.000
125	B	125	VAL	0	0.034	-0.002	18.140	0.011	0.011	0.000	0.000	0.000	0.000
126	B	126	ALA	0	-0.001	0.008	18.746	-0.013	-0.013	0.000	0.000	0.000	0.000
127	B	127	THR	0	0.001	0.010	15.955	0.011	0.011	0.000	0.000	0.000	0.000
128	B	128	ARG	1	0.873	0.920	14.968	-0.046	-0.046	0.000	0.000	0.000	0.000
129	B	129	ILE	0	0.007	0.008	14.001	0.016	0.016	0.000	0.000	0.000	0.000
130	B	130	TYR	0	0.043	0.035	11.923	-0.009	-0.009	0.000	0.000	0.000	0.000
131	B	131	LYS	1	0.986	0.982	12.786	0.034	0.034	0.000	0.000	0.000	0.000
132	B	132	ALA	0	-0.001	0.022	11.633	-0.007	-0.007	0.000	0.000	0.000	0.000
133	B	133	GLN	0	-0.057	-0.034	13.349	-0.001	-0.001	0.000	0.000	0.000	0.000

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