FMO DATABASE

FMODB ID: 43N6N

Calculation Name: 4O2H-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4O2H

Chain ID: A

ChEMBL ID:

UniProt ID: B4EMD1

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	139
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1019344.422656
FMO2-HF: Nuclear repulsion	970044.402574
FMO2-HF: Total energy	-49300.020082
FMO2-MP2: Total energy	-49446.151405

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:ACE )

Summations of interaction energy for fragment #1(A:1: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.
1.393	2.074	-0.005	-0.279	-0.398	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.000

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	SER	0	0.003	0.008	3.842	1.198	1.811	-0.005	-0.271	-0.337	0.001
4	A	4	PRO	0	0.076	0.012	6.581	-0.003	-0.003	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.005	-0.002	8.346	0.085	0.085	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.023	-0.005	6.730	0.043	0.043	0.000	0.000	0.000	0.000
7	A	7	HIS	0	-0.031	0.006	4.634	0.089	0.157	0.000	-0.008	-0.061	0.000
8	A	8	PRO	0	0.018	0.001	5.938	-0.077	-0.077	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.024	0.018	8.847	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.080	-0.012	12.356	0.024	0.024	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.041	0.012	13.844	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.040	-0.028	17.269	0.019	0.019	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.004	0.006	18.961	0.024	0.024	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.011	-0.017	19.496	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.806	-0.893	22.106	0.108	0.108	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.003	0.004	23.639	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.009	0.000	24.276	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.019	-0.022	19.435	0.020	0.020	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.711	0.806	20.382	-0.141	-0.141	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.014	-0.005	19.830	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.036	0.019	21.920	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.873	-0.950	23.799	0.059	0.059	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.003	-0.003	25.091	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.019	-0.018	21.190	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.019	-0.005	22.907	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.017	0.009	25.822	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.022	-0.010	23.743	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.035	-0.008	23.074	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.001	0.001	23.336	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.038	-0.016	25.049	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.889	-0.936	26.590	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	HIS	0	0.050	0.045	29.476	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.092	-0.034	29.842	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.019	-0.020	32.761	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.059	0.002	36.308	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.004	0.018	39.470	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.020	-0.011	42.834	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.820	-0.924	45.159	0.015	0.015	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.052	-0.041	47.127	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.008	0.005	49.416	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.063	0.052	44.852	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.061	-0.034	48.944	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.057	-0.037	51.185	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.896	-0.941	48.741	0.019	0.019	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.018	-0.020	47.778	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.824	0.916	51.991	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.959	-0.963	55.449	0.013	0.013	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.052	-0.015	51.685	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.042	-0.022	54.846	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.016	0.019	50.310	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.818	-0.893	54.017	0.009	0.009	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.002	0.005	50.829	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.882	0.927	51.933	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.026	-0.019	48.435	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.058	0.026	46.852	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.031	0.021	44.290	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.083	0.076	38.013	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.017	-0.029	36.601	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.765	-0.861	32.872	0.032	0.032	0.000	0.000	0.000	0.000
60	A	60	TRP	0	0.011	0.010	30.545	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	HIS	0	0.028	0.018	26.189	0.008	0.008	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.925	0.978	19.383	-0.077	-0.077	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.003	-0.010	21.814	0.010	0.010	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.001	0.003	17.305	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.033	0.007	15.467	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.001	0.005	9.902	0.034	0.034	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.008	-0.006	11.045	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.046	-0.022	11.703	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.043	0.025	15.516	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.030	-0.041	17.558	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.028	-0.005	20.858	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.001	0.002	23.738	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.016	-0.032	27.492	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.034	0.028	30.452	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	TRP	0	-0.057	-0.030	33.199	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.801	-0.894	37.418	0.020	0.020	0.000	0.000	0.000	0.000
77	A	77	TRP	0	-0.092	-0.050	40.475	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.057	-0.004	43.025	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.047	-0.007	46.331	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.860	-0.938	48.413	0.013	0.013	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.775	0.854	51.242	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.032	-0.012	54.596	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.024	0.000	51.286	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.027	0.007	51.006	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.018	-0.003	46.720	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.033	0.009	43.199	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.020	-0.006	43.863	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.007	0.001	37.371	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.033	0.003	41.576	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.035	0.019	42.358	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.062	-0.024	40.414	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.950	-0.959	38.538	0.036	0.036	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.032	-0.036	32.740	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.811	0.895	31.844	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.007	-0.011	28.447	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.002	0.015	23.331	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.007	0.008	24.412	0.011	0.011	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.014	0.019	25.006	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.019	0.003	24.977	0.010	0.010	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.019	-0.003	21.418	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.826	-0.936	25.925	0.097	0.097	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.031	-0.030	25.049	0.010	0.010	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.882	0.932	24.361	-0.087	-0.087	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.003	0.014	22.926	0.012	0.012	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.032	0.001	23.748	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.759	-0.856	26.080	0.112	0.112	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.055	-0.033	28.111	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.025	0.011	30.616	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	MET	0	0.057	0.017	31.275	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.049	0.025	33.352	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.968	0.983	32.922	-0.067	-0.067	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.008	-0.005	29.007	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.035	0.019	31.362	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.014	0.019	33.907	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.014	-0.009	30.397	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.009	-0.012	27.861	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.053	0.030	31.620	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.017	-0.002	33.836	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.843	0.922	27.158	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.010	-0.006	31.889	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.013	-0.003	33.871	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.053	-0.022	32.944	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.075	-0.035	29.313	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.903	-0.946	33.657	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	TRP	0	0.035	0.003	35.563	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.025	-0.024	36.938	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.035	0.034	39.082	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.013	-0.021	36.339	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.005	0.010	38.269	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.006	-0.007	40.123	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.017	-0.008	40.134	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.010	0.004	38.972	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.081	-0.046	41.012	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.046	-0.016	44.333	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.042	0.033	43.023	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	HIS	0	-0.049	-0.035	40.669	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.119	-0.059	45.244	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.918	-0.946	46.196	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	NME	0	-0.074	-0.027	46.689	-0.001	-0.001	0.000	0.000	0.000	0.000

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