FMO DATABASE

FMODB ID: 7G3KK

Calculation Name: 4EXW-D-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EXW

Chain ID: D

ChEMBL ID:

UniProt ID: Q1J1N6

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:

Apendix: None

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	125
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-978601.536153
FMO2-HF: Nuclear repulsion	930763.20228
FMO2-HF: Total energy	-47838.333873
FMO2-MP2: Total energy	-47979.966778

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(D:-2:ACE )

Summations of interaction energy for fragment #1(D:-2: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.
1.328	2.049	-0.006	-0.336	-0.379	0.001

Interaction energy analysis for fragmet #1(D:-2: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 : -0.006

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	D	0	THR	0	-0.028	0.004	3.819	1.169	1.890	-0.006	-0.336	-0.379	0.001
4	D	1	MET	0	0.015	0.009	6.863	0.107	0.107	0.000	0.000	0.000	0.000
5	D	2	LEU	0	-0.028	-0.006	9.148	0.085	0.085	0.000	0.000	0.000	0.000
6	D	3	HIS	1	0.869	0.909	9.542	0.017	0.017	0.000	0.000	0.000	0.000
7	D	4	ILE	0	0.003	0.020	14.396	-0.009	-0.009	0.000	0.000	0.000	0.000
8	D	5	GLU	-1	-0.923	-0.955	18.058	0.049	0.049	0.000	0.000	0.000	0.000
9	D	6	PHE	0	0.005	-0.014	20.097	-0.012	-0.012	0.000	0.000	0.000	0.000
10	D	7	ILE	0	-0.032	-0.008	23.234	0.009	0.009	0.000	0.000	0.000	0.000
11	D	8	THR	0	-0.011	-0.013	24.758	-0.006	-0.006	0.000	0.000	0.000	0.000
12	D	9	ASP	-1	-0.853	-0.933	27.329	0.026	0.026	0.000	0.000	0.000	0.000
13	D	10	LEU	0	-0.046	-0.026	29.258	-0.001	-0.001	0.000	0.000	0.000	0.000
14	D	11	GLY	0	-0.034	-0.013	30.201	0.002	0.002	0.000	0.000	0.000	0.000
15	D	12	ALA	0	-0.026	0.000	25.596	0.002	0.002	0.000	0.000	0.000	0.000
16	D	13	LYS	1	0.986	0.986	22.907	-0.052	-0.052	0.000	0.000	0.000	0.000
17	D	14	VAL	0	0.007	0.007	19.625	0.013	0.013	0.000	0.000	0.000	0.000
18	D	15	THR	0	-0.001	-0.003	15.355	-0.019	-0.019	0.000	0.000	0.000	0.000
19	D	16	VAL	0	-0.023	-0.009	15.902	0.022	0.022	0.000	0.000	0.000	0.000
20	D	17	ASP	-1	-0.857	-0.916	10.492	0.142	0.142	0.000	0.000	0.000	0.000
21	D	18	VAL	0	-0.028	-0.026	12.274	-0.004	-0.004	0.000	0.000	0.000	0.000
22	D	19	GLU	-1	-0.900	-0.936	10.223	-0.309	-0.309	0.000	0.000	0.000	0.000
23	D	20	SER	0	0.019	-0.032	10.659	-0.118	-0.118	0.000	0.000	0.000	0.000
24	D	21	ALA	0	0.010	-0.010	13.352	0.053	0.053	0.000	0.000	0.000	0.000
25	D	22	ASP	-1	-0.908	-0.922	16.697	-0.211	-0.211	0.000	0.000	0.000	0.000
26	D	23	LYS	1	0.951	0.972	14.307	0.233	0.233	0.000	0.000	0.000	0.000
27	D	24	LEU	0	-0.019	-0.002	17.761	0.021	0.021	0.000	0.000	0.000	0.000
28	D	25	LEU	0	0.011	-0.018	19.083	0.019	0.019	0.000	0.000	0.000	0.000
29	D	26	ASP	-1	-0.889	-0.931	20.404	-0.080	-0.080	0.000	0.000	0.000	0.000
30	D	27	VAL	0	0.003	-0.003	17.030	0.015	0.015	0.000	0.000	0.000	0.000
31	D	28	GLN	0	-0.008	-0.018	20.487	0.006	0.006	0.000	0.000	0.000	0.000
32	D	29	ARG	1	0.875	0.930	23.252	0.066	0.066	0.000	0.000	0.000	0.000
33	D	30	GLN	0	-0.057	-0.019	20.626	-0.001	-0.001	0.000	0.000	0.000	0.000
34	D	31	TYR	0	0.010	0.000	18.893	0.011	0.011	0.000	0.000	0.000	0.000
35	D	32	GLY	0	0.053	0.041	24.616	0.005	0.005	0.000	0.000	0.000	0.000
36	D	33	ARG	1	0.904	0.932	25.950	0.029	0.029	0.000	0.000	0.000	0.000
37	D	34	LEU	0	-0.063	-0.014	25.454	0.002	0.002	0.000	0.000	0.000	0.000
38	D	35	GLY	0	-0.033	-0.002	29.230	0.004	0.004	0.000	0.000	0.000	0.000
39	D	36	TRP	0	-0.029	-0.008	21.591	0.003	0.003	0.000	0.000	0.000	0.000
40	D	37	THR	0	-0.001	-0.004	27.483	-0.005	-0.005	0.000	0.000	0.000	0.000
41	D	38	SER	0	-0.037	-0.028	23.041	0.002	0.002	0.000	0.000	0.000	0.000
42	D	39	GLY	0	0.013	0.020	25.552	-0.006	-0.006	0.000	0.000	0.000	0.000
43	D	40	GLU	-1	-0.946	-0.975	27.232	0.006	0.006	0.000	0.000	0.000	0.000
44	D	41	VAL	0	-0.047	-0.021	30.953	-0.004	-0.004	0.000	0.000	0.000	0.000
45	D	42	PRO	0	-0.010	0.012	32.782	0.002	0.002	0.000	0.000	0.000	0.000
46	D	43	VAL	0	0.048	0.004	35.000	0.001	0.001	0.000	0.000	0.000	0.000
47	D	44	GLY	0	-0.016	-0.004	38.513	-0.001	-0.001	0.000	0.000	0.000	0.000
48	D	45	GLY	0	-0.016	0.002	37.847	-0.001	-0.001	0.000	0.000	0.000	0.000
49	D	46	TYR	0	0.031	-0.003	30.636	-0.001	-0.001	0.000	0.000	0.000	0.000
50	D	47	GLN	0	0.001	0.000	35.656	0.004	0.004	0.000	0.000	0.000	0.000
51	D	48	PHE	0	-0.014	-0.001	32.471	-0.004	-0.004	0.000	0.000	0.000	0.000
52	D	49	PRO	0	0.015	-0.006	36.067	0.002	0.002	0.000	0.000	0.000	0.000
53	D	50	LEU	0	0.005	0.006	39.177	0.001	0.001	0.000	0.000	0.000	0.000
54	D	51	GLU	-1	-0.879	-0.946	41.174	-0.031	-0.031	0.000	0.000	0.000	0.000
55	D	52	ASN	0	-0.040	-0.037	35.606	-0.001	-0.001	0.000	0.000	0.000	0.000
56	D	53	GLU	-1	-0.868	-0.924	38.493	-0.021	-0.021	0.000	0.000	0.000	0.000
57	D	54	PRO	0	-0.021	-0.005	40.913	0.001	0.001	0.000	0.000	0.000	0.000
58	D	55	ASP	-1	-0.839	-0.918	38.349	-0.034	-0.034	0.000	0.000	0.000	0.000
59	D	56	PHE	0	0.017	0.010	32.918	-0.003	-0.003	0.000	0.000	0.000	0.000
60	D	57	ASP	-1	-0.787	-0.881	30.638	-0.031	-0.031	0.000	0.000	0.000	0.000
61	D	58	TRP	0	0.010	-0.014	32.355	0.000	0.000	0.000	0.000	0.000	0.000
62	D	59	SER	0	-0.035	-0.016	29.668	0.002	0.002	0.000	0.000	0.000	0.000
63	D	60	LEU	0	-0.013	-0.004	27.056	0.000	0.000	0.000	0.000	0.000	0.000
64	D	61	ILE	0	-0.052	-0.023	28.106	-0.001	-0.001	0.000	0.000	0.000	0.000
65	D	62	GLY	0	0.017	0.013	29.864	0.004	0.004	0.000	0.000	0.000	0.000
66	D	63	ALA	0	-0.096	-0.038	30.658	0.004	0.004	0.000	0.000	0.000	0.000
67	D	64	ARG	1	0.982	0.982	33.955	-0.001	-0.001	0.000	0.000	0.000	0.000
68	D	65	LYS	1	0.904	0.948	36.536	0.016	0.016	0.000	0.000	0.000	0.000
69	D	66	TRP	0	-0.032	-0.026	40.038	0.001	0.001	0.000	0.000	0.000	0.000
70	D	67	THR	0	0.034	-0.005	42.710	0.000	0.000	0.000	0.000	0.000	0.000
71	D	68	ASN	0	-0.013	0.002	46.468	0.001	0.001	0.000	0.000	0.000	0.000
72	D	69	PRO	0	0.004	-0.005	48.958	-0.001	-0.001	0.000	0.000	0.000	0.000
73	D	70	GLU	-1	-0.936	-0.962	52.317	-0.001	-0.001	0.000	0.000	0.000	0.000
74	D	71	GLY	0	-0.001	-0.006	52.392	-0.001	-0.001	0.000	0.000	0.000	0.000
75	D	72	GLU	-1	-0.837	-0.882	49.785	-0.007	-0.007	0.000	0.000	0.000	0.000
76	D	73	GLU	-1	-0.889	-0.905	44.296	-0.012	-0.012	0.000	0.000	0.000	0.000
77	D	74	MET	0	-0.073	-0.044	44.445	-0.001	-0.001	0.000	0.000	0.000	0.000
78	D	75	ILE	0	0.001	0.007	38.470	-0.001	-0.001	0.000	0.000	0.000	0.000
79	D	76	LEU	0	-0.036	-0.024	38.507	0.001	0.001	0.000	0.000	0.000	0.000
80	D	77	HIS	0	0.014	-0.006	32.515	0.000	0.000	0.000	0.000	0.000	0.000
81	D	78	ARG	1	0.986	0.985	29.855	-0.009	-0.009	0.000	0.000	0.000	0.000
82	D	79	GLY	0	0.048	0.041	36.246	0.001	0.001	0.000	0.000	0.000	0.000
83	D	80	HIS	0	-0.108	-0.049	39.370	0.000	0.000	0.000	0.000	0.000	0.000
84	D	81	ALA	0	0.054	0.020	40.643	-0.001	-0.001	0.000	0.000	0.000	0.000
85	D	82	TYR	0	-0.042	-0.007	39.116	0.000	0.000	0.000	0.000	0.000	0.000
86	D	83	ARG	1	0.888	0.914	43.694	0.007	0.007	0.000	0.000	0.000	0.000
87	D	84	ARG	1	0.973	0.992	45.293	0.017	0.017	0.000	0.000	0.000	0.000
88	D	85	ARG	1	0.919	0.945	46.862	0.011	0.011	0.000	0.000	0.000	0.000
89	D	86	GLU	-1	-0.785	-0.904	48.072	-0.019	-0.019	0.000	0.000	0.000	0.000
90	D	87	NME	0	-0.050	-0.021	50.287	0.001	0.001	0.000	0.000	0.000	0.000
91	D	97	ACE	0	0.014	-0.002	53.275	0.000	0.000	0.000	0.000	0.000	0.000
92	D	98	PRO	0	-0.034	-0.007	48.490	0.000	0.000	0.000	0.000	0.000	0.000
93	D	99	ALA	0	0.038	0.019	49.876	0.001	0.001	0.000	0.000	0.000	0.000
94	D	100	ALA	0	0.028	0.000	46.170	-0.001	-0.001	0.000	0.000	0.000	0.000
95	D	101	VAL	0	0.019	0.049	44.503	0.002	0.002	0.000	0.000	0.000	0.000
96	D	102	LYS	1	0.739	0.865	44.091	0.015	0.015	0.000	0.000	0.000	0.000
97	D	103	TYR	0	0.034	0.015	41.502	0.002	0.002	0.000	0.000	0.000	0.000
98	D	104	SER	0	-0.023	-0.015	42.711	0.000	0.000	0.000	0.000	0.000	0.000
99	D	105	ARG	1	0.963	0.982	41.150	0.001	0.001	0.000	0.000	0.000	0.000
100	D	106	GLY	0	0.049	0.008	46.552	-0.001	-0.001	0.000	0.000	0.000	0.000
101	D	107	ALA	0	-0.043	0.001	45.483	0.001	0.001	0.000	0.000	0.000	0.000
102	D	108	LYS	1	0.973	0.978	46.851	-0.008	-0.008	0.000	0.000	0.000	0.000
103	D	109	ASN	0	-0.024	-0.015	42.803	0.002	0.002	0.000	0.000	0.000	0.000
104	D	110	NME	0	0.067	0.057	40.382	-0.001	-0.001	0.000	0.000	0.000	0.000
105	D	124	ACE	0	0.035	0.010	50.570	0.000	0.000	0.000	0.000	0.000	0.000
106	D	125	TYR	0	-0.038	-0.033	46.966	0.000	0.000	0.000	0.000	0.000	0.000
107	D	126	VAL	0	0.002	0.015	41.610	0.000	0.000	0.000	0.000	0.000	0.000
108	D	127	THR	0	-0.066	-0.052	41.983	0.000	0.000	0.000	0.000	0.000	0.000
109	D	128	LEU	0	0.036	0.040	35.826	0.000	0.000	0.000	0.000	0.000	0.000
110	D	129	ALA	0	0.018	-0.005	37.517	-0.002	-0.002	0.000	0.000	0.000	0.000
111	D	130	ILE	0	-0.044	-0.022	39.199	0.002	0.002	0.000	0.000	0.000	0.000
112	D	131	PHE	0	0.008	0.017	37.701	-0.002	-0.002	0.000	0.000	0.000	0.000
113	D	132	ARG	1	0.927	0.937	41.498	0.024	0.024	0.000	0.000	0.000	0.000
114	D	133	GLY	0	0.034	0.030	41.965	-0.001	-0.001	0.000	0.000	0.000	0.000
115	D	134	GLY	0	0.016	0.012	39.781	-0.001	-0.001	0.000	0.000	0.000	0.000
116	D	135	LYS	1	1.002	1.013	35.753	0.059	0.059	0.000	0.000	0.000	0.000
117	D	136	ARG	1	0.848	0.878	37.725	0.039	0.039	0.000	0.000	0.000	0.000
118	D	137	GLN	0	-0.060	-0.033	32.090	-0.008	-0.008	0.000	0.000	0.000	0.000
119	D	138	GLU	-1	-0.775	-0.881	32.934	-0.047	-0.047	0.000	0.000	0.000	0.000
120	D	139	ARG	1	0.900	0.966	27.619	0.074	0.074	0.000	0.000	0.000	0.000
121	D	140	TYR	0	-0.045	-0.038	29.441	-0.001	-0.001	0.000	0.000	0.000	0.000
122	D	141	ALA	0	0.050	0.045	31.988	0.004	0.004	0.000	0.000	0.000	0.000
123	D	142	VAL	0	-0.028	-0.013	32.054	-0.003	-0.003	0.000	0.000	0.000	0.000
124	D	143	PRO	0	-0.029	-0.002	29.555	-0.001	-0.001	0.000	0.000	0.000	0.000
125	D	144	NME	0	0.027	0.016	32.067	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:-2:ACE )