FMO DATABASE

FMODB ID: 43NLN

Calculation Name: 4JG9-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JG9

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F7

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	140
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1297518.347217
FMO2-HF: Nuclear repulsion	1242427.430128
FMO2-HF: Total energy	-55090.917088
FMO2-MP2: Total energy	-55252.009301

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:35:ACE )

Summations of interaction energy for fragment #1(A:35: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.
0.165	1.138	1.482	-1.193	-1.262	-0.002

Interaction energy analysis for fragmet #1(A:35:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.007

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	37	THR	0	-0.022	-0.014	3.825	0.830	1.613	-0.006	-0.345	-0.432	0.000
4	A	38	GLN	0	-0.030	-0.005	7.049	0.409	0.409	0.000	0.000	0.000	0.000
5	A	39	VAL	0	0.015	0.019	6.847	0.262	0.262	0.000	0.000	0.000	0.000
6	A	40	ASN	0	-0.011	-0.005	6.033	-0.214	-0.214	0.000	0.000	0.000	0.000
7	A	41	ALA	0	-0.002	-0.004	5.153	-0.114	-0.114	0.000	0.000	0.000	0.000
8	A	42	PRO	0	0.013	0.013	7.023	0.138	0.138	0.000	0.000	0.000	0.000
9	A	43	SER	0	0.008	0.001	7.515	0.140	0.140	0.000	0.000	0.000	0.000
10	A	44	PHE	0	0.009	0.014	8.714	0.159	0.159	0.000	0.000	0.000	0.000
11	A	45	PHE	0	-0.020	-0.009	3.761	-0.124	-0.028	0.002	-0.028	-0.070	0.000
12	A	46	HIS	0	0.021	0.002	4.651	0.734	0.853	0.000	-0.012	-0.107	0.000
13	A	47	LEU	0	0.059	0.014	2.271	-0.684	-0.558	1.486	-0.788	-0.824	-0.002
14	A	48	SER	0	-0.053	-0.012	4.765	-0.234	-0.248	0.000	-0.008	0.022	0.000
15	A	49	VAL	0	0.009	0.011	7.879	-0.103	-0.103	0.000	0.000	0.000	0.000
16	A	50	LEU	0	0.010	-0.009	7.277	-0.078	-0.078	0.000	0.000	0.000	0.000
17	A	51	LYS	1	0.809	0.922	10.112	-0.225	-0.225	0.000	0.000	0.000	0.000
18	A	52	ASP	-1	-0.868	-0.937	12.153	0.078	0.078	0.000	0.000	0.000	0.000
19	A	53	VAL	0	-0.026	0.005	12.791	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	54	ASN	0	0.002	0.005	15.534	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	55	TRP	0	-0.033	-0.026	12.423	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	56	GLU	-1	-0.943	-0.977	18.706	-0.051	-0.051	0.000	0.000	0.000	0.000
23	A	57	GLU	-1	-0.925	-0.965	21.496	-0.059	-0.059	0.000	0.000	0.000	0.000
24	A	58	THR	0	0.004	0.005	21.516	0.011	0.011	0.000	0.000	0.000	0.000
25	A	59	PRO	0	0.009	0.018	23.935	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	60	SER	0	-0.053	-0.086	27.738	0.001	0.001	0.000	0.000	0.000	0.000
27	A	61	PHE	0	-0.001	0.016	27.478	0.002	0.002	0.000	0.000	0.000	0.000
28	A	62	ILE	0	-0.046	-0.023	32.133	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	63	GLN	0	0.077	0.036	32.762	0.002	0.002	0.000	0.000	0.000	0.000
30	A	64	GLU	-1	-0.952	-0.985	35.125	0.003	0.003	0.000	0.000	0.000	0.000
31	A	65	LYS	1	0.866	0.917	38.417	0.002	0.002	0.000	0.000	0.000	0.000
32	A	66	ILE	0	0.010	0.021	34.016	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	67	PRO	0	-0.004	0.002	32.740	0.002	0.002	0.000	0.000	0.000	0.000
34	A	68	LEU	0	0.019	0.012	29.301	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	69	LYS	1	0.859	0.913	24.952	0.041	0.041	0.000	0.000	0.000	0.000
36	A	70	GLY	0	-0.002	0.005	23.067	0.000	0.000	0.000	0.000	0.000	0.000
37	A	71	ILE	0	-0.032	-0.014	20.772	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	72	GLU	-1	-0.896	-0.957	24.572	0.007	0.007	0.000	0.000	0.000	0.000
39	A	73	GLU	-1	-0.972	-0.994	27.714	0.030	0.030	0.000	0.000	0.000	0.000
40	A	74	LYS	1	0.842	0.932	21.678	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	75	ILE	0	-0.023	-0.010	21.374	0.001	0.001	0.000	0.000	0.000	0.000
42	A	76	ALA	0	0.009	0.018	24.324	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	77	MET	0	-0.016	0.007	23.808	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	78	ALA	0	0.058	0.015	26.162	0.001	0.001	0.000	0.000	0.000	0.000
45	A	79	ASP	-1	-0.886	-0.884	28.107	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	80	SER	0	0.012	-0.003	28.351	0.002	0.002	0.000	0.000	0.000	0.000
47	A	81	PRO	0	0.006	0.010	27.790	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	82	ILE	0	-0.006	-0.009	22.555	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	83	ILE	0	0.041	0.038	25.737	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	84	ALA	0	-0.017	-0.019	22.872	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	85	ASN	0	-0.153	-0.092	22.929	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	86	GLU	-1	-0.902	-0.942	24.672	-0.066	-0.066	0.000	0.000	0.000	0.000
53	A	87	LYS	1	0.862	0.939	24.375	0.096	0.096	0.000	0.000	0.000	0.000
54	A	88	ASN	0	0.049	0.022	25.996	0.009	0.009	0.000	0.000	0.000	0.000
55	A	89	GLU	-1	-0.963	-0.976	26.504	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	90	ILE	0	-0.015	-0.015	25.074	0.002	0.002	0.000	0.000	0.000	0.000
57	A	91	MET	0	-0.005	0.004	27.191	0.002	0.002	0.000	0.000	0.000	0.000
58	A	92	TRP	0	-0.012	-0.027	19.998	0.000	0.000	0.000	0.000	0.000	0.000
59	A	93	TYR	0	0.032	-0.002	26.935	0.002	0.002	0.000	0.000	0.000	0.000
60	A	94	PHE	0	-0.057	-0.061	23.879	0.002	0.002	0.000	0.000	0.000	0.000
61	A	95	LEU	0	-0.007	-0.003	27.878	0.000	0.000	0.000	0.000	0.000	0.000
62	A	96	ASP	-1	-0.789	-0.871	26.259	0.054	0.054	0.000	0.000	0.000	0.000
63	A	97	PRO	0	-0.018	-0.003	28.753	0.000	0.000	0.000	0.000	0.000	0.000
64	A	98	GLU	-1	-1.020	-1.020	29.269	0.054	0.054	0.000	0.000	0.000	0.000
65	A	99	MET	0	-0.038	0.007	22.766	0.007	0.007	0.000	0.000	0.000	0.000
66	A	100	PRO	0	-0.041	-0.023	22.472	0.002	0.002	0.000	0.000	0.000	0.000
67	A	101	THR	0	0.021	0.009	25.204	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	102	GLY	0	-0.022	-0.036	22.777	0.013	0.013	0.000	0.000	0.000	0.000
69	A	103	LYS	1	0.820	0.921	20.375	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	104	LEU	0	0.066	0.043	19.732	0.016	0.016	0.000	0.000	0.000	0.000
71	A	105	SER	0	-0.017	0.003	14.890	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	106	ILE	0	0.037	0.026	15.313	0.010	0.010	0.000	0.000	0.000	0.000
73	A	107	ILE	0	-0.064	-0.020	8.681	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	108	ALA	0	0.028	0.024	11.836	0.013	0.013	0.000	0.000	0.000	0.000
75	A	109	LEU	0	-0.015	-0.015	6.567	-0.105	-0.105	0.000	0.000	0.000	0.000
76	A	110	LYS	1	0.894	0.954	11.111	0.313	0.313	0.000	0.000	0.000	0.000
77	A	111	GLN	0	0.064	0.016	12.314	-0.061	-0.061	0.000	0.000	0.000	0.000
78	A	112	GLY	0	-0.048	-0.020	13.125	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	113	SER	0	-0.048	-0.005	10.174	-0.137	-0.137	0.000	0.000	0.000	0.000
80	A	114	VAL	0	0.016	0.000	5.109	0.110	0.110	0.000	0.000	0.000	0.000
81	A	115	THR	0	-0.060	-0.041	5.177	-0.985	-1.122	0.000	-0.012	0.149	0.000
82	A	116	PRO	0	-0.017	0.006	5.331	0.308	0.308	0.000	0.000	0.000	0.000
83	A	117	THR	0	-0.006	-0.015	8.213	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	118	PRO	0	-0.030	0.002	11.723	0.044	0.044	0.000	0.000	0.000	0.000
85	A	119	LEU	0	0.051	0.014	14.487	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	120	LEU	0	-0.009	0.008	17.677	0.011	0.011	0.000	0.000	0.000	0.000
87	A	121	PHE	0	-0.010	0.005	20.222	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	122	GLN	0	0.066	0.026	23.115	0.000	0.000	0.000	0.000	0.000	0.000
89	A	123	GLN	0	-0.014	-0.012	25.383	0.002	0.002	0.000	0.000	0.000	0.000
90	A	124	GLU	-1	-0.920	-0.963	28.711	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	125	SER	0	-0.048	0.002	23.236	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	126	SER	0	0.018	-0.009	24.581	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	127	GLU	-1	-1.024	-1.013	20.226	-0.080	-0.080	0.000	0.000	0.000	0.000
94	A	128	PRO	0	-0.013	0.004	17.133	0.011	0.011	0.000	0.000	0.000	0.000
95	A	129	THR	0	-0.020	-0.028	17.366	0.004	0.004	0.000	0.000	0.000	0.000
96	A	130	TRP	0	0.038	-0.011	9.631	0.008	0.008	0.000	0.000	0.000	0.000
97	A	131	THR	0	-0.034	-0.043	15.468	0.011	0.011	0.000	0.000	0.000	0.000
98	A	132	THR	0	0.017	0.022	18.238	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	133	SER	0	0.013	0.002	21.988	0.009	0.009	0.000	0.000	0.000	0.000
100	A	134	ASN	0	0.011	0.000	24.262	0.004	0.004	0.000	0.000	0.000	0.000
101	A	135	THR	0	-0.031	-0.014	24.717	0.003	0.003	0.000	0.000	0.000	0.000
102	A	136	ILE	0	0.040	0.037	23.576	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	137	ASP	-1	-0.819	-0.927	26.767	0.043	0.043	0.000	0.000	0.000	0.000
104	A	138	SER	0	0.010	0.010	28.649	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	139	THR	0	-0.073	-0.037	30.719	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	140	THR	0	-0.022	-0.011	28.724	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	141	ASN	0	0.024	0.030	30.927	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	142	GLU	-1	-0.935	-0.969	29.912	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	143	LEU	0	-0.034	-0.029	25.418	0.002	0.002	0.000	0.000	0.000	0.000
110	A	144	PRO	0	0.045	0.037	27.781	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	145	LEU	0	-0.052	-0.027	22.159	0.002	0.002	0.000	0.000	0.000	0.000
112	A	146	THR	0	0.030	0.032	25.374	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	147	MET	0	-0.046	-0.007	21.270	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	148	SER	0	0.030	-0.001	20.938	0.005	0.005	0.000	0.000	0.000	0.000
115	A	149	LEU	0	0.015	0.014	17.065	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	150	PRO	0	0.001	0.013	16.406	0.010	0.010	0.000	0.000	0.000	0.000
117	A	151	SER	0	-0.012	-0.002	18.282	0.000	0.000	0.000	0.000	0.000	0.000
118	A	152	SER	0	0.087	0.057	20.214	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	153	GLY	0	-0.040	-0.025	20.232	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	154	LEU	0	0.019	0.023	18.578	0.005	0.005	0.000	0.000	0.000	0.000
121	A	155	TRP	0	-0.026	-0.033	13.544	-0.068	-0.068	0.000	0.000	0.000	0.000
122	A	156	VAL	0	0.004	0.017	11.869	0.030	0.030	0.000	0.000	0.000	0.000
123	A	157	LEU	0	0.007	-0.016	13.695	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	158	ASN	0	-0.043	-0.020	10.408	0.066	0.066	0.000	0.000	0.000	0.000
125	A	159	ILE	0	0.044	0.024	13.396	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	160	TYR	0	-0.004	-0.012	9.720	0.012	0.012	0.000	0.000	0.000	0.000
127	A	161	VAL	0	0.053	0.022	16.139	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	162	ASN	0	-0.056	-0.028	19.129	0.015	0.015	0.000	0.000	0.000	0.000
129	A	163	GLU	-1	-0.961	-0.970	14.951	0.214	0.214	0.000	0.000	0.000	0.000
130	A	164	LYS	1	0.923	0.969	14.721	-0.128	-0.128	0.000	0.000	0.000	0.000
131	A	165	TYR	0	-0.036	-0.030	12.644	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	166	TYR	0	-0.090	-0.068	15.114	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	167	ASP	-1	-0.781	-0.908	17.092	0.055	0.055	0.000	0.000	0.000	0.000
134	A	168	GLN	0	-0.105	-0.060	12.438	0.007	0.007	0.000	0.000	0.000	0.000
135	A	169	PHE	0	0.036	0.030	16.507	0.001	0.001	0.000	0.000	0.000	0.000
136	A	170	VAL	0	0.003	0.013	16.681	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	171	ILE	0	0.003	0.008	18.823	0.012	0.012	0.000	0.000	0.000	0.000
138	A	172	THR	0	0.040	-0.008	20.237	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	173	ALA	0	-0.072	-0.016	21.444	0.005	0.005	0.000	0.000	0.000	0.000
140	A	174	GLU	-2	-1.800	-1.922	23.124	-0.190	-0.190	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:ACE )