FMO DATABASE

FMODB ID: 49L7N

Calculation Name: 4O1I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4O1I

Chain ID: A

ChEMBL ID:

UniProt ID: O53830

Base Structure: X-ray

Registration Date: 2023-06-22

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	113
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-811734.228628
FMO2-HF: Nuclear repulsion	771126.139764
FMO2-HF: Total energy	-40608.088864
FMO2-MP2: Total energy	-40727.85743

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-6.885	-0.845	0.718	-2.669	-4.09	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.077 / q_NPA : -0.046

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	A	3	GLU	-1	-0.907	-0.944	3.717	1.236	3.137	-0.007	-0.862	-1.033	0.002
4	A	4	LEU	0	-0.017	-0.017	6.688	-0.195	-0.195	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.007	0.008	9.048	0.223	0.223	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.017	-0.007	12.714	-0.064	-0.064	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.024	-0.020	14.723	0.055	0.055	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.005	-0.031	18.021	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.001	0.002	20.378	0.014	0.014	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.976	-0.984	20.392	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.019	-0.014	20.828	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.033	-0.020	17.539	0.028	0.028	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.077	0.018	13.147	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.887	-0.944	15.541	-0.087	-0.087	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.027	-0.021	16.639	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.063	-0.022	16.768	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.021	-0.007	13.021	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.001	0.015	14.296	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.007	-0.002	13.894	0.015	0.015	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.007	-0.008	8.208	-0.060	-0.060	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.021	0.019	8.980	-0.090	-0.090	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.084	-0.037	9.850	0.058	0.058	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.061	-0.021	6.330	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.019	-0.015	3.052	-0.478	0.187	0.071	-0.217	-0.517	0.001
25	A	25	HIS	0	0.001	0.013	2.546	-4.117	-0.816	0.648	-1.647	-2.303	-0.011
26	A	26	THR	0	0.022	0.018	3.459	0.001	0.174	0.006	0.057	-0.237	0.000
27	A	27	VAL	0	0.001	-0.002	6.122	-0.448	-0.448	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.857	0.928	9.390	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.001	-0.001	12.545	-0.075	-0.075	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.014	0.007	15.799	0.032	0.032	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.082	0.052	18.917	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.003	0.049	21.899	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.918	-0.978	23.126	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.014	-0.011	23.880	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.015	-0.010	24.883	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.060	-0.012	20.107	0.018	0.018	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.017	0.003	20.072	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.101	-0.056	20.289	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.900	-0.949	18.085	0.108	0.108	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.062	0.001	15.728	0.012	0.012	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.003	-0.013	14.497	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.074	-0.059	11.218	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.054	0.064	9.815	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.849	-0.935	5.467	-1.463	-1.463	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.018	-0.025	8.276	0.018	0.018	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.017	-0.007	10.666	0.072	0.072	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.024	-0.015	11.536	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.015	0.003	15.165	0.059	0.059	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.801	-0.889	18.812	-0.163	-0.163	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.026	-0.014	20.247	0.024	0.024	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.824	0.917	20.545	0.141	0.141	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.033	-0.023	24.325	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.848	-0.914	26.742	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.051	0.021	26.414	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.020	-0.002	28.015	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.019	-0.010	27.953	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.079	0.049	24.466	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.903	0.933	24.399	0.105	0.105	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.056	-0.035	26.003	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.002	-0.008	22.343	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.016	0.004	21.431	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.873	0.938	22.305	0.110	0.110	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.036	-0.010	24.502	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.018	-0.016	18.032	0.013	0.013	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.049	0.031	19.884	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.065	-0.017	21.263	0.015	0.015	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.017	-0.045	23.033	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.025	-0.002	22.909	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.846	0.948	18.211	0.126	0.126	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.028	0.002	15.762	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.053	-0.001	11.783	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.039	0.035	11.016	0.042	0.042	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.010	-0.013	13.662	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.002	-0.004	12.194	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.016	0.011	16.140	0.039	0.039	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.028	-0.007	16.128	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.025	0.010	19.065	0.036	0.036	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.020	-0.003	22.324	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.869	-0.956	24.848	-0.168	-0.168	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.037	-0.018	26.757	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.012	-0.011	27.788	0.011	0.011	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.024	0.004	23.514	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.040	-0.010	27.124	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.028	-0.011	29.303	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.019	0.014	23.881	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.037	-0.065	26.909	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.051	0.005	26.016	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.845	-0.858	26.296	-0.134	-0.134	0.000	0.000	0.000	0.000
89	A	89	TRP	0	-0.023	-0.029	23.543	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.021	-0.005	23.254	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.054	-0.027	19.541	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.820	-0.901	15.709	-0.342	-0.342	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.834	-0.917	14.602	-0.505	-0.505	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.052	-0.026	17.203	0.034	0.034	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.009	0.004	13.335	-0.035	-0.035	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.032	0.027	17.919	0.039	0.039	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.034	0.009	18.518	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.037	-0.020	18.801	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.024	-0.004	15.604	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.037	0.018	16.405	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.061	0.013	11.963	-0.052	-0.052	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.004	-0.009	11.416	-0.113	-0.113	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.875	-0.915	12.463	-0.468	-0.468	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.040	0.017	9.949	-0.049	-0.049	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.871	-0.942	6.372	-1.878	-1.878	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.059	-0.035	8.640	-0.173	-0.173	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.823	0.871	11.120	0.449	0.449	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.013	0.011	7.423	0.025	0.025	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.905	0.954	5.904	1.181	1.181	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.102	-0.056	7.987	0.113	0.113	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.013	0.009	10.268	0.088	0.088	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.003	0.020	6.633	0.082	0.082	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.057	-0.021	9.057	0.180	0.180	0.000	0.000	0.000	0.000

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