FMO DATABASE

FMODB ID: JMZV9

Calculation Name: 1JOG-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JOG

Chain ID: A

ChEMBL ID:

UniProt ID: P43934

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	137
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1250137.131263
FMO2-HF: Nuclear repulsion	1194376.934457
FMO2-HF: Total energy	-55760.196806
FMO2-MP2: Total energy	-55921.84103

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:6:ACE )

Summations of interaction energy for fragment #1(A:6: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.
1.192	3.155	-0.006	-0.92	-1.037	-0.002

Interaction energy analysis for fragmet #1(A:6:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.008

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	8	LEU	0	0.154	0.085	3.846	-0.693	1.095	-0.006	-0.907	-0.876	-0.002
4	A	9	ASN	0	0.038	0.009	4.438	0.067	0.242	0.000	-0.013	-0.161	0.000
5	A	10	VAL	0	-0.029	0.007	6.138	0.208	0.208	0.000	0.000	0.000	0.000
6	A	11	LEU	0	-0.003	0.013	8.479	0.174	0.174	0.000	0.000	0.000	0.000
7	A	12	ASP	-1	-0.881	-0.953	9.216	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	13	ALA	0	0.032	0.001	10.069	0.070	0.070	0.000	0.000	0.000	0.000
9	A	14	ALA	0	-0.077	-0.035	11.874	0.052	0.052	0.000	0.000	0.000	0.000
10	A	15	PHE	0	0.049	0.013	13.858	0.035	0.035	0.000	0.000	0.000	0.000
11	A	16	TYR	0	0.078	0.053	14.671	0.029	0.029	0.000	0.000	0.000	0.000
12	A	17	SER	0	-0.017	0.002	15.814	0.033	0.033	0.000	0.000	0.000	0.000
13	A	18	LEU	0	-0.025	-0.019	17.702	0.017	0.017	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.879	-0.939	19.356	-0.057	-0.057	0.000	0.000	0.000	0.000
15	A	20	GLN	0	-0.026	-0.018	19.746	0.018	0.018	0.000	0.000	0.000	0.000
16	A	21	THR	0	-0.069	-0.032	21.694	0.005	0.005	0.000	0.000	0.000	0.000
17	A	22	VAL	0	0.047	0.015	23.740	0.008	0.008	0.000	0.000	0.000	0.000
18	A	23	VAL	0	-0.009	0.003	24.631	0.009	0.009	0.000	0.000	0.000	0.000
19	A	24	GLN	0	-0.048	-0.033	26.380	0.008	0.008	0.000	0.000	0.000	0.000
20	A	25	ILE	0	-0.060	-0.018	27.853	0.005	0.005	0.000	0.000	0.000	0.000
21	A	26	SER	0	-0.021	-0.014	29.271	0.004	0.004	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.889	-0.926	31.341	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	28	ARG	1	0.955	0.954	33.117	0.035	0.035	0.000	0.000	0.000	0.000
24	A	29	ASN	0	0.002	0.019	36.354	0.000	0.000	0.000	0.000	0.000	0.000
25	A	30	TRP	0	0.000	0.016	31.024	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	31	PHE	0	0.017	0.008	32.232	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	32	ASP	-1	-0.931	-0.978	35.113	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	33	MET	0	-0.089	-0.038	38.479	0.002	0.002	0.000	0.000	0.000	0.000
29	A	34	GLN	0	-0.095	-0.052	34.195	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	35	PRO	0	-0.008	-0.010	37.248	0.000	0.000	0.000	0.000	0.000	0.000
31	A	36	SER	0	0.055	0.017	37.385	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	37	ILE	0	0.002	0.012	35.482	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.032	-0.007	32.502	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	39	GLN	0	-0.027	-0.019	32.723	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.803	-0.923	32.967	-0.069	-0.069	0.000	0.000	0.000	0.000
36	A	41	THR	0	-0.033	-0.003	29.373	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	42	LEU	0	-0.015	-0.012	27.718	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	43	ILE	0	0.023	0.027	27.905	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	44	ALA	0	-0.009	-0.008	28.499	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	45	GLY	0	-0.038	-0.033	25.426	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	46	ALA	0	0.011	0.001	23.813	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	47	ILE	0	0.003	0.012	23.895	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	48	GLN	0	0.004	0.008	21.721	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	49	LYS	1	0.833	0.901	19.570	0.133	0.133	0.000	0.000	0.000	0.000
45	A	50	PHE	0	0.012	0.004	19.478	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	51	GLU	-1	-0.867	-0.923	20.613	-0.170	-0.170	0.000	0.000	0.000	0.000
47	A	52	PHE	0	-0.062	-0.035	16.081	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	53	VAL	0	0.058	0.027	15.659	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	54	TYR	0	0.059	0.062	16.500	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.832	-0.943	16.609	-0.234	-0.234	0.000	0.000	0.000	0.000
51	A	56	LEU	0	-0.085	-0.035	11.548	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	57	SER	0	0.015	0.000	13.155	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	58	LEU	0	0.023	0.000	15.049	0.020	0.020	0.000	0.000	0.000	0.000
54	A	59	LYS	1	0.844	0.930	12.149	0.405	0.405	0.000	0.000	0.000	0.000
55	A	60	MET	0	-0.045	-0.012	8.562	-0.060	-0.060	0.000	0.000	0.000	0.000
56	A	61	MET	0	0.033	0.025	11.697	0.056	0.056	0.000	0.000	0.000	0.000
57	A	62	LYS	1	0.936	0.980	14.513	0.238	0.238	0.000	0.000	0.000	0.000
58	A	63	ARG	1	0.935	0.945	5.561	1.159	1.159	0.000	0.000	0.000	0.000
59	A	64	GLN	0	-0.040	-0.005	11.535	0.017	0.017	0.000	0.000	0.000	0.000
60	A	65	LEU	0	0.024	0.009	12.692	0.039	0.039	0.000	0.000	0.000	0.000
61	A	66	GLN	0	-0.083	-0.046	13.651	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	67	GLN	0	-0.053	-0.036	8.279	-0.106	-0.106	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.933	-0.962	13.347	0.046	0.046	0.000	0.000	0.000	0.000
64	A	69	ALA	0	0.029	0.025	15.325	0.018	0.018	0.000	0.000	0.000	0.000
65	A	70	ILE	0	-0.078	0.019	17.454	0.003	0.003	0.000	0.000	0.000	0.000
66	A	71	ASN	0	0.024	0.042	17.686	0.009	0.009	0.000	0.000	0.000	0.000
67	A	72	THR	0	-0.078	-0.108	16.204	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	73	ASP	-1	-0.862	-0.943	18.267	-0.039	-0.039	0.000	0.000	0.000	0.000
69	A	74	ASP	-1	-0.942	-0.973	19.783	-0.122	-0.122	0.000	0.000	0.000	0.000
70	A	75	ILE	0	0.052	0.039	17.621	0.000	0.000	0.000	0.000	0.000	0.000
71	A	76	GLY	0	-0.083	-0.048	19.876	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	77	ALA	0	-0.068	-0.043	22.316	0.002	0.002	0.000	0.000	0.000	0.000
73	A	78	TYR	0	-0.014	0.021	21.560	0.003	0.003	0.000	0.000	0.000	0.000
74	A	79	GLY	0	0.035	0.018	22.693	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	80	PHE	0	-0.033	-0.038	22.266	0.006	0.006	0.000	0.000	0.000	0.000
76	A	81	LYS	1	0.978	0.961	23.143	0.069	0.069	0.000	0.000	0.000	0.000
77	A	82	ASP	-1	-0.844	-0.892	24.042	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	83	ILE	0	0.029	0.024	18.285	0.003	0.003	0.000	0.000	0.000	0.000
79	A	84	LEU	0	-0.053	-0.026	20.769	0.005	0.005	0.000	0.000	0.000	0.000
80	A	85	ARG	1	0.946	0.964	22.754	0.068	0.068	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.884	-0.965	20.419	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	87	ALA	0	0.059	0.027	19.061	0.009	0.009	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.031	0.004	20.085	0.009	0.009	0.000	0.000	0.000	0.000
84	A	89	ARG	1	0.928	0.974	23.325	0.034	0.034	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.045	-0.027	17.308	0.008	0.008	0.000	0.000	0.000	0.000
86	A	91	GLY	0	-0.027	0.002	19.923	0.007	0.007	0.000	0.000	0.000	0.000
87	A	92	LEU	0	-0.021	-0.020	15.014	0.001	0.001	0.000	0.000	0.000	0.000
88	A	93	ILE	0	0.004	0.007	18.710	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	94	GLY	0	0.049	0.008	21.413	0.009	0.009	0.000	0.000	0.000	0.000
90	A	95	ASP	-1	-0.768	-0.823	24.985	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	96	MET	0	0.012	0.002	25.580	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	97	SER	0	-0.150	-0.137	26.571	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	98	LYS	1	1.000	1.000	26.535	0.049	0.049	0.000	0.000	0.000	0.000
94	A	99	TRP	0	0.065	0.040	19.117	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	100	VAL	0	-0.109	-0.067	24.793	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	101	ALA	0	0.039	0.031	27.596	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	102	TYR	0	0.000	-0.048	23.220	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	103	ARG	1	0.941	0.990	25.123	0.099	0.099	0.000	0.000	0.000	0.000
99	A	104	ASP	-1	-0.964	-0.967	26.122	-0.079	-0.079	0.000	0.000	0.000	0.000
100	A	105	MET	0	-0.022	0.001	26.286	0.000	0.000	0.000	0.000	0.000	0.000
101	A	106	ARG	1	0.900	0.935	21.903	0.168	0.168	0.000	0.000	0.000	0.000
102	A	107	ASN	0	-0.113	-0.057	26.287	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	108	ILE	0	0.007	0.013	28.914	0.006	0.006	0.000	0.000	0.000	0.000
104	A	109	THR	0	0.008	0.010	26.475	0.006	0.006	0.000	0.000	0.000	0.000
105	A	110	SER	0	-0.011	-0.004	29.328	0.001	0.001	0.000	0.000	0.000	0.000
106	A	111	HIS	0	-0.080	-0.065	30.734	0.004	0.004	0.000	0.000	0.000	0.000
107	A	112	THR	0	0.030	0.005	29.875	0.008	0.008	0.000	0.000	0.000	0.000
108	A	113	TYR	0	-0.052	-0.006	32.866	0.003	0.003	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.936	-0.957	35.103	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	115	GLN	0	0.052	-0.008	34.737	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	116	GLU	-1	-0.889	-0.932	36.643	-0.049	-0.049	0.000	0.000	0.000	0.000
112	A	117	LYS	1	0.896	0.947	35.096	0.062	0.062	0.000	0.000	0.000	0.000
113	A	118	ALA	0	0.018	0.020	32.536	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	119	MET	0	0.030	0.006	32.254	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.038	-0.012	33.823	0.000	0.000	0.000	0.000	0.000	0.000
116	A	121	VAL	0	-0.011	-0.015	28.538	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	122	TYR	0	0.061	0.006	27.490	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	123	ALA	0	0.008	0.014	29.521	0.000	0.000	0.000	0.000	0.000	0.000
119	A	124	GLN	0	-0.045	-0.023	29.372	0.000	0.000	0.000	0.000	0.000	0.000
120	A	125	ILE	0	-0.031	-0.020	24.187	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	126	ASP	-1	-0.861	-0.925	25.116	-0.066	-0.066	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.868	-0.924	25.993	-0.066	-0.066	0.000	0.000	0.000	0.000
123	A	128	PHE	0	-0.005	0.010	19.537	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	129	LEU	0	-0.016	-0.015	20.469	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	130	ILE	0	0.022	0.024	21.392	0.001	0.001	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.894	-0.960	22.117	-0.059	-0.059	0.000	0.000	0.000	0.000
127	A	132	SER	0	-0.095	-0.059	18.259	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	133	SER	0	0.030	0.009	17.467	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	134	PHE	0	-0.049	-0.013	18.031	0.015	0.015	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.029	-0.004	15.195	0.007	0.007	0.000	0.000	0.000	0.000
131	A	136	LEU	0	-0.054	-0.032	11.701	0.002	0.002	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.779	-0.879	13.655	0.015	0.015	0.000	0.000	0.000	0.000
133	A	138	GLN	0	-0.070	-0.030	15.546	0.034	0.034	0.000	0.000	0.000	0.000
134	A	139	LEU	0	-0.064	-0.050	11.123	0.011	0.011	0.000	0.000	0.000	0.000
135	A	140	ARG	1	0.792	0.900	11.071	0.030	0.030	0.000	0.000	0.000	0.000
136	A	141	GLN	0	-0.085	-0.032	11.662	0.061	0.061	0.000	0.000	0.000	0.000
137	A	142	NME	0	-0.006	0.009	11.776	0.052	0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE )