FMO DATABASE

FMODB ID: 142VZ

Calculation Name: 4OUH-B-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OUH

Chain ID: B

ChEMBL ID:

UniProt ID: Q92530

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	155
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1501353.257718
FMO2-HF: Nuclear repulsion	1441082.68988
FMO2-HF: Total energy	-60270.567838
FMO2-MP2: Total energy	-60446.309319

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:-3:ACE )

Summations of interaction energy for fragment #1(B:-3:ACE )

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.
-0.016999999999999	1.531	0.083	-0.711	-0.919	0

Interaction energy analysis for fragmet #1(B:-3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.003

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	-1	SER	0	-0.013	0.017	3.815	0.466	1.559	-0.007	-0.496	-0.590	-0.001
4	B	0	PRO	0	-0.029	-0.007	5.429	0.253	0.253	0.000	0.000	0.000	0.000
5	B	1	MET	0	0.038	0.027	7.910	0.136	0.136	0.000	0.000	0.000	0.000
6	B	2	ALA	0	0.006	-0.006	9.937	0.000	0.000	0.000	0.000	0.000	0.000
7	B	3	GLY	0	0.058	0.028	12.977	0.004	0.004	0.000	0.000	0.000	0.000
8	B	4	LEU	0	0.008	0.019	13.279	0.008	0.008	0.000	0.000	0.000	0.000
9	B	5	GLU	-1	-0.929	-0.959	15.459	0.018	0.018	0.000	0.000	0.000	0.000
10	B	6	VAL	0	-0.009	-0.007	18.490	-0.002	-0.002	0.000	0.000	0.000	0.000
11	B	7	LEU	0	0.000	0.001	16.629	0.001	0.001	0.000	0.000	0.000	0.000
12	B	8	PHE	0	0.041	0.035	19.105	0.000	0.000	0.000	0.000	0.000	0.000
13	B	9	ALA	0	-0.004	0.000	20.740	-0.004	-0.004	0.000	0.000	0.000	0.000
14	B	10	SER	0	-0.126	-0.089	22.270	-0.003	-0.003	0.000	0.000	0.000	0.000
15	B	11	ALA	0	0.019	0.003	22.671	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	12	ALA	0	0.047	0.031	24.559	0.003	0.003	0.000	0.000	0.000	0.000
17	B	13	PRO	0	-0.038	-0.017	26.586	0.001	0.001	0.000	0.000	0.000	0.000
18	B	14	ALA	0	-0.050	-0.027	26.243	0.000	0.000	0.000	0.000	0.000	0.000
19	B	15	ILE	0	-0.024	-0.006	22.120	0.008	0.008	0.000	0.000	0.000	0.000
20	B	16	THR	0	-0.029	-0.006	26.131	-0.007	-0.007	0.000	0.000	0.000	0.000
21	B	17	CYS	0	-0.062	-0.011	26.896	0.000	0.000	0.000	0.000	0.000	0.000
22	B	18	ARG	1	0.948	0.951	23.559	-0.118	-0.118	0.000	0.000	0.000	0.000
23	B	19	GLN	0	0.073	0.017	22.160	0.015	0.015	0.000	0.000	0.000	0.000
24	B	20	ASP	-1	-0.713	-0.810	21.591	0.125	0.125	0.000	0.000	0.000	0.000
25	B	21	ALA	0	0.049	0.032	20.452	0.009	0.009	0.000	0.000	0.000	0.000
26	B	22	LEU	0	0.026	0.023	16.014	0.019	0.019	0.000	0.000	0.000	0.000
27	B	23	VAL	0	0.009	-0.002	16.632	0.039	0.039	0.000	0.000	0.000	0.000
28	B	24	CYS	0	-0.013	0.009	17.365	0.006	0.006	0.000	0.000	0.000	0.000
29	B	25	PHE	0	-0.008	-0.004	10.343	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	26	LEU	0	0.016	-0.001	12.516	0.055	0.055	0.000	0.000	0.000	0.000
31	B	27	HIS	0	0.004	0.019	12.772	0.059	0.059	0.000	0.000	0.000	0.000
32	B	28	TRP	0	-0.006	-0.019	12.059	0.009	0.009	0.000	0.000	0.000	0.000
33	B	29	GLU	-1	-0.811	-0.922	7.084	1.233	1.233	0.000	0.000	0.000	0.000
34	B	30	VAL	0	-0.039	0.005	8.659	0.078	0.078	0.000	0.000	0.000	0.000
35	B	31	VAL	0	-0.002	-0.008	10.930	-0.042	-0.042	0.000	0.000	0.000	0.000
36	B	32	THR	0	-0.054	-0.027	8.603	-0.006	-0.006	0.000	0.000	0.000	0.000
37	B	33	HIS	1	0.794	0.889	2.885	-2.219	-1.982	0.037	-0.105	-0.169	0.001
38	B	34	GLY	0	0.029	0.024	7.856	-0.028	-0.028	0.000	0.000	0.000	0.000
39	B	35	TYR	0	-0.035	-0.017	10.684	-0.030	-0.030	0.000	0.000	0.000	0.000
40	B	36	CYS	0	-0.019	0.004	13.762	-0.011	-0.011	0.000	0.000	0.000	0.000
41	B	37	GLY	0	0.053	0.024	17.011	0.015	0.015	0.000	0.000	0.000	0.000
42	B	38	LEU	0	-0.031	-0.018	19.262	-0.018	-0.018	0.000	0.000	0.000	0.000
43	B	39	GLY	0	0.031	0.002	22.496	-0.012	-0.012	0.000	0.000	0.000	0.000
44	B	40	VAL	0	0.017	0.025	23.246	0.014	0.014	0.000	0.000	0.000	0.000
45	B	41	GLY	0	0.002	0.013	25.523	-0.009	-0.009	0.000	0.000	0.000	0.000
46	B	42	ASP	-1	-0.910	-0.970	25.619	0.093	0.093	0.000	0.000	0.000	0.000
47	B	43	GLN	0	-0.045	-0.024	26.966	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	44	PRO	0	-0.025	-0.013	27.472	0.001	0.001	0.000	0.000	0.000	0.000
49	B	45	GLY	0	0.030	0.026	28.948	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	46	PRO	0	-0.010	-0.024	30.790	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	47	ASN	0	-0.037	-0.020	30.095	-0.006	-0.006	0.000	0.000	0.000	0.000
52	B	48	ASP	-1	-0.767	-0.859	26.944	0.069	0.069	0.000	0.000	0.000	0.000
53	B	49	LYS	1	0.900	0.940	25.751	-0.049	-0.049	0.000	0.000	0.000	0.000
54	B	50	LYS	1	0.808	0.902	19.627	-0.028	-0.028	0.000	0.000	0.000	0.000
55	B	51	SER	0	-0.036	-0.022	21.158	-0.012	-0.012	0.000	0.000	0.000	0.000
56	B	52	GLU	-1	-0.863	-0.929	16.771	0.018	0.018	0.000	0.000	0.000	0.000
57	B	53	LEU	0	-0.011	0.002	18.325	0.018	0.018	0.000	0.000	0.000	0.000
58	B	54	LEU	0	0.005	0.014	19.156	0.008	0.008	0.000	0.000	0.000	0.000
59	B	55	PRO	0	0.008	0.015	20.733	-0.014	-0.014	0.000	0.000	0.000	0.000
60	B	56	ALA	0	0.025	-0.007	23.963	0.002	0.002	0.000	0.000	0.000	0.000
61	B	57	GLY	0	0.007	-0.004	27.581	0.001	0.001	0.000	0.000	0.000	0.000
62	B	58	TRP	0	-0.026	-0.014	21.998	0.007	0.007	0.000	0.000	0.000	0.000
63	B	59	ASN	0	-0.013	-0.006	24.916	0.007	0.007	0.000	0.000	0.000	0.000
64	B	60	ASN	0	-0.010	-0.011	26.604	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	61	ASN	0	0.008	0.009	28.366	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	62	LYS	1	0.845	0.909	27.479	-0.087	-0.087	0.000	0.000	0.000	0.000
67	B	63	ASP	-1	-0.863	-0.913	27.330	0.106	0.106	0.000	0.000	0.000	0.000
68	B	64	LEU	0	-0.071	-0.037	25.112	0.008	0.008	0.000	0.000	0.000	0.000
69	B	65	TYR	0	-0.009	-0.028	22.128	-0.007	-0.007	0.000	0.000	0.000	0.000
70	B	66	VAL	0	-0.012	-0.010	22.738	0.013	0.013	0.000	0.000	0.000	0.000
71	B	67	LEU	0	0.005	0.002	19.215	-0.017	-0.017	0.000	0.000	0.000	0.000
72	B	68	ARG	1	0.779	0.868	20.198	-0.073	-0.073	0.000	0.000	0.000	0.000
73	B	69	TYR	0	0.002	-0.044	16.208	0.003	0.003	0.000	0.000	0.000	0.000
74	B	70	GLU	-1	-0.836	-0.930	17.913	0.045	0.045	0.000	0.000	0.000	0.000
75	B	71	TYR	0	0.007	0.008	11.523	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	72	LYS	1	1.004	0.992	15.068	0.024	0.024	0.000	0.000	0.000	0.000
77	B	73	ASP	-1	-0.955	-0.974	16.808	-0.044	-0.044	0.000	0.000	0.000	0.000
78	B	74	GLY	0	-0.009	-0.010	18.943	-0.008	-0.008	0.000	0.000	0.000	0.000
79	B	75	SER	0	-0.008	0.000	19.770	0.008	0.008	0.000	0.000	0.000	0.000
80	B	76	ARG	1	0.804	0.899	12.676	-0.161	-0.161	0.000	0.000	0.000	0.000
81	B	77	LYS	1	0.905	0.949	18.142	-0.057	-0.057	0.000	0.000	0.000	0.000
82	B	78	LEU	0	0.006	0.009	13.322	0.010	0.010	0.000	0.000	0.000	0.000
83	B	79	LEU	0	-0.031	-0.013	18.000	-0.016	-0.016	0.000	0.000	0.000	0.000
84	B	80	VAL	0	0.018	0.006	15.749	0.016	0.016	0.000	0.000	0.000	0.000
85	B	81	LYS	1	0.933	0.966	18.641	-0.162	-0.162	0.000	0.000	0.000	0.000
86	B	82	ALA	0	0.027	0.013	19.747	0.026	0.026	0.000	0.000	0.000	0.000
87	B	83	ILE	0	-0.017	-0.009	21.034	-0.022	-0.022	0.000	0.000	0.000	0.000
88	B	84	THR	0	0.007	-0.010	24.020	0.017	0.017	0.000	0.000	0.000	0.000
89	B	85	VAL	0	-0.020	-0.009	25.755	-0.010	-0.010	0.000	0.000	0.000	0.000
90	B	86	GLU	-1	-0.913	-0.957	27.192	0.103	0.103	0.000	0.000	0.000	0.000
91	B	87	SER	0	0.006	0.004	26.331	0.000	0.000	0.000	0.000	0.000	0.000
92	B	88	SER	0	-0.017	-0.002	23.036	0.016	0.016	0.000	0.000	0.000	0.000
93	B	89	MET	0	-0.050	-0.006	20.269	-0.007	-0.007	0.000	0.000	0.000	0.000
94	B	90	ILE	0	-0.005	-0.002	20.508	0.022	0.022	0.000	0.000	0.000	0.000
95	B	91	LEU	0	-0.011	-0.013	14.739	-0.012	-0.012	0.000	0.000	0.000	0.000
96	B	92	ASN	0	0.003	-0.006	17.642	0.005	0.005	0.000	0.000	0.000	0.000
97	B	93	VAL	0	0.005	0.008	14.168	-0.010	-0.010	0.000	0.000	0.000	0.000
98	B	94	LEU	0	-0.012	0.010	17.297	-0.008	-0.008	0.000	0.000	0.000	0.000
99	B	95	GLU	-1	-0.771	-0.855	16.060	0.159	0.159	0.000	0.000	0.000	0.000
100	B	96	TYR	0	-0.080	-0.043	18.883	-0.015	-0.015	0.000	0.000	0.000	0.000
101	B	97	GLY	0	0.046	0.001	21.147	-0.016	-0.016	0.000	0.000	0.000	0.000
102	B	98	SER	0	-0.023	-0.006	19.684	0.008	0.008	0.000	0.000	0.000	0.000
103	B	99	GLN	0	-0.085	-0.029	21.424	-0.004	-0.004	0.000	0.000	0.000	0.000
104	B	100	GLN	0	0.027	0.004	17.285	-0.011	-0.011	0.000	0.000	0.000	0.000
105	B	101	VAL	0	-0.034	-0.043	18.677	0.005	0.005	0.000	0.000	0.000	0.000
106	B	102	ALA	0	-0.004	0.031	14.143	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	103	ASP	-1	-0.929	-0.976	16.156	0.243	0.243	0.000	0.000	0.000	0.000
108	B	104	LEU	0	0.030	0.012	12.807	0.037	0.037	0.000	0.000	0.000	0.000
109	B	105	THR	0	0.005	0.015	16.782	-0.029	-0.029	0.000	0.000	0.000	0.000
110	B	106	LEU	0	-0.052	-0.023	14.445	0.015	0.015	0.000	0.000	0.000	0.000
111	B	107	ASN	0	0.082	0.038	18.580	-0.027	-0.027	0.000	0.000	0.000	0.000
112	B	108	LEU	0	0.010	-0.015	20.189	0.013	0.013	0.000	0.000	0.000	0.000
113	B	109	ASP	-1	-0.834	-0.914	21.649	0.125	0.125	0.000	0.000	0.000	0.000
114	B	110	ASP	-1	-0.901	-0.936	18.845	0.182	0.182	0.000	0.000	0.000	0.000
115	B	111	TYR	0	-0.092	-0.070	14.603	0.023	0.023	0.000	0.000	0.000	0.000
116	B	112	ILE	0	-0.055	-0.018	18.243	0.000	0.000	0.000	0.000	0.000	0.000
117	B	113	ASP	-1	-0.869	-0.936	20.882	0.086	0.086	0.000	0.000	0.000	0.000
118	B	114	ALA	0	-0.038	-0.040	23.914	-0.004	-0.004	0.000	0.000	0.000	0.000
119	B	115	GLU	-1	-0.977	-0.972	26.743	0.061	0.061	0.000	0.000	0.000	0.000
120	B	116	HIS	0	-0.046	-0.022	25.358	-0.014	-0.014	0.000	0.000	0.000	0.000
121	B	117	LEU	0	0.001	0.000	24.031	0.005	0.005	0.000	0.000	0.000	0.000
122	B	118	GLY	0	-0.023	0.000	25.386	0.001	0.001	0.000	0.000	0.000	0.000
123	B	119	ASP	-1	-0.912	-0.954	25.616	0.046	0.046	0.000	0.000	0.000	0.000
124	B	120	PHE	0	0.046	0.013	16.463	0.008	0.008	0.000	0.000	0.000	0.000
125	B	121	HIS	0	-0.028	-0.027	19.855	0.018	0.018	0.000	0.000	0.000	0.000
126	B	122	ARG	1	0.907	0.953	21.106	-0.057	-0.057	0.000	0.000	0.000	0.000
127	B	123	THR	0	-0.013	0.016	20.366	0.005	0.005	0.000	0.000	0.000	0.000
128	B	124	TYR	0	-0.042	-0.044	16.154	0.011	0.011	0.000	0.000	0.000	0.000
129	B	125	LYS	1	0.872	0.931	18.085	-0.154	-0.154	0.000	0.000	0.000	0.000
130	B	126	ASN	0	0.000	-0.016	15.501	0.012	0.012	0.000	0.000	0.000	0.000
131	B	127	SER	0	0.062	0.022	12.509	0.050	0.050	0.000	0.000	0.000	0.000
132	B	128	GLU	-1	-0.894	-0.955	7.819	0.357	0.357	0.000	0.000	0.000	0.000
133	B	129	GLU	-1	-0.851	-0.903	8.883	0.467	0.467	0.000	0.000	0.000	0.000
134	B	130	LEU	0	-0.021	0.000	10.672	0.104	0.104	0.000	0.000	0.000	0.000
135	B	131	ARG	1	0.934	0.973	5.380	-0.353	-0.353	0.000	0.000	0.000	0.000
136	B	132	SER	0	-0.047	-0.012	6.066	0.357	0.357	0.000	0.000	0.000	0.000
137	B	133	ARG	1	0.935	0.964	7.116	-0.272	-0.272	0.000	0.000	0.000	0.000
138	B	134	ILE	0	0.039	0.025	8.973	-0.034	-0.034	0.000	0.000	0.000	0.000
139	B	135	VAL	0	-0.001	-0.005	3.358	-0.138	0.080	0.053	-0.110	-0.160	0.000
140	B	136	SER	0	-0.049	-0.027	6.457	-0.260	-0.260	0.000	0.000	0.000	0.000
141	B	137	GLY	0	0.038	0.025	8.285	-0.198	-0.198	0.000	0.000	0.000	0.000
142	B	138	ILE	0	-0.012	-0.015	10.041	-0.132	-0.132	0.000	0.000	0.000	0.000
143	B	139	ILE	0	-0.044	-0.026	5.675	-0.096	-0.096	0.000	0.000	0.000	0.000
144	B	140	THR	0	-0.013	-0.017	5.911	-0.077	-0.077	0.000	0.000	0.000	0.000
145	B	141	PRO	0	0.040	0.026	7.833	-0.193	-0.193	0.000	0.000	0.000	0.000
146	B	142	ILE	0	-0.036	-0.011	10.847	-0.112	-0.112	0.000	0.000	0.000	0.000
147	B	143	HIS	0	0.003	-0.005	8.427	-0.057	-0.057	0.000	0.000	0.000	0.000
148	B	144	GLU	-1	-0.850	-0.923	10.166	0.257	0.257	0.000	0.000	0.000	0.000
149	B	145	GLN	0	-0.040	-0.028	12.370	-0.081	-0.081	0.000	0.000	0.000	0.000
150	B	146	TRP	0	-0.053	-0.042	12.644	-0.024	-0.024	0.000	0.000	0.000	0.000
151	B	147	GLU	-1	-0.910	-0.955	11.710	-0.010	-0.010	0.000	0.000	0.000	0.000
152	B	148	LYS	1	0.880	0.966	15.180	-0.142	-0.142	0.000	0.000	0.000	0.000
153	B	149	ALA	0	-0.028	-0.011	18.216	-0.011	-0.011	0.000	0.000	0.000	0.000
154	B	150	ASN	0	-0.049	-0.009	18.415	-0.016	-0.016	0.000	0.000	0.000	0.000
155	B	151	NME	0	-0.032	-0.013	19.352	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-3:ACE )