FMO DATABASE

FMODB ID: G6MR1

Calculation Name: 4WJ7-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WJ7

Chain ID: C

ChEMBL ID:

UniProt ID: Q9BSQ5

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	129
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1097811.323156
FMO2-HF: Nuclear repulsion	1047801.396662
FMO2-HF: Total energy	-50009.926495
FMO2-MP2: Total energy	-50156.142986

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(C:61:ASP)

Summations of interaction energy for fragment #1(C:61:ASP)

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.
62.368	65.983	-0.006	-1.911	-1.698	0.008

Interaction energy analysis for fragmet #1(C:61:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.883 / q_NPA : -0.939

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

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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	C	63	ILE	0	0.012	0.012	3.794	3.593	7.208	-0.006	-1.911	-1.698	0.008
4	C	64	GLU	-1	-0.835	-0.934	6.477	27.533	27.533	0.000	0.000	0.000	0.000
5	C	65	LYS	1	0.785	0.881	9.417	-25.048	-25.048	0.000	0.000	0.000	0.000
6	C	66	GLU	-1	-0.833	-0.888	12.953	18.163	18.163	0.000	0.000	0.000	0.000
7	C	67	VAL	0	-0.045	-0.023	16.301	-0.617	-0.617	0.000	0.000	0.000	0.000
8	C	68	LYS	1	0.886	0.939	18.854	-13.186	-13.186	0.000	0.000	0.000	0.000
9	C	69	TYR	0	-0.017	0.000	21.084	-0.126	-0.126	0.000	0.000	0.000	0.000
10	C	70	LEU	0	-0.027	-0.013	22.837	-0.466	-0.466	0.000	0.000	0.000	0.000
11	C	71	GLY	0	0.065	0.015	25.479	-0.454	-0.454	0.000	0.000	0.000	0.000
12	C	72	GLN	0	-0.032	-0.009	23.107	0.705	0.705	0.000	0.000	0.000	0.000
13	C	73	LEU	0	-0.029	-0.005	26.100	-0.430	-0.430	0.000	0.000	0.000	0.000
14	C	74	THR	0	0.053	-0.003	27.749	0.139	0.139	0.000	0.000	0.000	0.000
15	C	75	SER	0	-0.014	-0.010	29.635	-0.298	-0.298	0.000	0.000	0.000	0.000
16	C	76	ILE	0	0.015	0.018	29.369	-0.331	-0.331	0.000	0.000	0.000	0.000
17	C	77	PRO	0	0.033	0.011	30.465	0.155	0.155	0.000	0.000	0.000	0.000
18	C	78	GLY	0	0.124	0.056	28.830	0.231	0.231	0.000	0.000	0.000	0.000
19	C	79	TYR	0	-0.042	-0.014	28.946	0.287	0.287	0.000	0.000	0.000	0.000
20	C	80	LEU	0	-0.056	0.003	28.098	-0.097	-0.097	0.000	0.000	0.000	0.000
21	C	81	ASN	0	0.078	0.034	28.923	0.677	0.677	0.000	0.000	0.000	0.000
22	C	82	PRO	0	0.034	0.024	24.955	-0.129	-0.129	0.000	0.000	0.000	0.000
23	C	83	SER	0	0.017	0.013	26.907	0.356	0.356	0.000	0.000	0.000	0.000
24	C	84	SER	0	-0.110	-0.067	28.774	-0.292	-0.292	0.000	0.000	0.000	0.000
25	C	85	ARG	1	0.895	0.931	31.197	-9.216	-9.216	0.000	0.000	0.000	0.000
26	C	86	THR	0	0.019	-0.003	32.281	0.014	0.014	0.000	0.000	0.000	0.000
27	C	87	GLU	-1	-0.795	-0.877	32.711	8.984	8.984	0.000	0.000	0.000	0.000
28	C	88	ILE	0	0.017	0.015	27.252	-0.040	-0.040	0.000	0.000	0.000	0.000
29	C	89	LEU	0	0.029	-0.001	31.065	0.060	0.060	0.000	0.000	0.000	0.000
30	C	90	HIS	0	-0.024	0.014	33.335	-0.351	-0.351	0.000	0.000	0.000	0.000
31	C	91	PHE	0	-0.004	-0.023	32.008	-0.168	-0.168	0.000	0.000	0.000	0.000
32	C	92	ILE	0	0.036	0.023	28.436	-0.008	-0.008	0.000	0.000	0.000	0.000
33	C	93	ASP	-1	-0.832	-0.917	32.461	8.820	8.820	0.000	0.000	0.000	0.000
34	C	94	ASN	0	-0.044	-0.022	35.962	-0.289	-0.289	0.000	0.000	0.000	0.000
35	C	95	ALA	0	0.039	0.027	32.931	-0.147	-0.147	0.000	0.000	0.000	0.000
36	C	96	LYS	1	0.854	0.934	32.627	-9.480	-9.480	0.000	0.000	0.000	0.000
37	C	97	ARG	1	0.870	0.927	35.779	-8.117	-8.117	0.000	0.000	0.000	0.000
38	C	98	ALA	0	-0.042	-0.010	37.414	-0.206	-0.206	0.000	0.000	0.000	0.000
39	C	99	HIS	0	-0.047	-0.027	36.455	0.123	0.123	0.000	0.000	0.000	0.000
40	C	100	GLN	0	-0.022	-0.008	33.012	0.175	0.175	0.000	0.000	0.000	0.000
41	C	101	LEU	0	-0.015	-0.001	28.839	0.399	0.399	0.000	0.000	0.000	0.000
42	C	102	PRO	0	-0.002	0.017	29.263	-0.388	-0.388	0.000	0.000	0.000	0.000
43	C	103	GLY	0	-0.008	-0.012	32.141	0.089	0.089	0.000	0.000	0.000	0.000
44	C	104	HIS	0	-0.032	-0.023	33.591	0.178	0.178	0.000	0.000	0.000	0.000
45	C	105	LEU	0	0.013	0.007	27.464	0.152	0.152	0.000	0.000	0.000	0.000
46	C	106	THR	0	0.030	0.010	29.559	0.145	0.145	0.000	0.000	0.000	0.000
47	C	107	GLN	0	0.003	-0.015	25.825	-0.112	-0.112	0.000	0.000	0.000	0.000
48	C	108	GLU	-1	-0.908	-0.942	25.268	11.463	11.463	0.000	0.000	0.000	0.000
49	C	109	HIS	0	-0.066	-0.026	25.110	0.356	0.356	0.000	0.000	0.000	0.000
50	C	110	ASP	-1	-0.826	-0.906	21.258	13.976	13.976	0.000	0.000	0.000	0.000
51	C	111	ALA	0	-0.024	-0.024	18.428	0.012	0.012	0.000	0.000	0.000	0.000
52	C	112	VAL	0	0.009	0.013	12.283	0.146	0.146	0.000	0.000	0.000	0.000
53	C	113	LEU	0	-0.017	-0.010	12.065	-0.363	-0.363	0.000	0.000	0.000	0.000
54	C	114	SER	0	-0.020	-0.015	8.484	1.638	1.638	0.000	0.000	0.000	0.000
55	C	115	LEU	0	-0.038	-0.018	8.487	-2.120	-2.120	0.000	0.000	0.000	0.000
56	C	116	SER	0	0.036	0.006	4.850	4.546	4.546	0.000	0.000	0.000	0.000
57	C	117	ALA	0	0.049	0.010	4.871	-2.627	-2.627	0.000	0.000	0.000	0.000
58	C	118	TYR	0	-0.017	0.002	5.018	-3.548	-3.548	0.000	0.000	0.000	0.000
59	C	119	ASN	0	-0.027	-0.029	8.648	-1.683	-1.683	0.000	0.000	0.000	0.000
60	C	120	VAL	0	0.042	0.032	9.760	2.103	2.103	0.000	0.000	0.000	0.000
61	C	121	LYS	1	0.849	0.936	9.953	-29.191	-29.191	0.000	0.000	0.000	0.000
62	C	122	LEU	0	0.027	0.017	13.731	0.678	0.678	0.000	0.000	0.000	0.000
63	C	123	ALA	0	0.019	0.006	15.419	-0.474	-0.474	0.000	0.000	0.000	0.000
64	C	124	TRP	0	0.049	0.023	17.223	0.192	0.192	0.000	0.000	0.000	0.000
65	C	125	ARG	1	0.861	0.899	17.203	-16.521	-16.521	0.000	0.000	0.000	0.000
66	C	126	ASP	-1	-0.982	-0.979	19.489	12.875	12.875	0.000	0.000	0.000	0.000
67	C	127	GLY	0	0.062	0.024	21.823	0.063	0.063	0.000	0.000	0.000	0.000
68	C	128	GLU	-1	-1.004	-0.994	15.203	20.224	20.224	0.000	0.000	0.000	0.000
69	C	129	ASP	-1	-0.931	-0.949	17.566	14.551	14.551	0.000	0.000	0.000	0.000
70	C	130	ILE	0	-0.070	-0.052	15.720	0.487	0.487	0.000	0.000	0.000	0.000
71	C	131	ILE	0	-0.040	-0.008	18.448	-0.695	-0.695	0.000	0.000	0.000	0.000
72	C	132	LEU	0	-0.017	-0.023	18.220	-0.718	-0.718	0.000	0.000	0.000	0.000
73	C	133	ARG	1	0.915	0.951	11.694	-20.454	-20.454	0.000	0.000	0.000	0.000
74	C	134	VAL	0	0.006	0.009	15.392	-0.803	-0.803	0.000	0.000	0.000	0.000
75	C	135	PRO	0	0.033	0.014	13.295	1.432	1.432	0.000	0.000	0.000	0.000
76	C	136	ILE	0	0.034	0.021	10.018	-0.924	-0.924	0.000	0.000	0.000	0.000
77	C	137	HIS	0	-0.048	-0.028	13.355	-0.108	-0.108	0.000	0.000	0.000	0.000
78	C	138	ASP	-1	-0.886	-0.929	16.180	13.524	13.524	0.000	0.000	0.000	0.000
79	C	139	ILE	0	-0.045	-0.026	14.394	-0.576	-0.576	0.000	0.000	0.000	0.000
80	C	140	ALA	0	-0.036	-0.011	18.196	-0.025	-0.025	0.000	0.000	0.000	0.000
81	C	141	ALA	0	-0.031	-0.028	20.150	-0.109	-0.109	0.000	0.000	0.000	0.000
82	C	142	VAL	0	0.005	0.002	17.310	0.204	0.204	0.000	0.000	0.000	0.000
83	C	143	SER	0	-0.036	-0.028	20.396	-0.082	-0.082	0.000	0.000	0.000	0.000
84	C	144	TYR	0	-0.029	-0.030	22.198	0.076	0.076	0.000	0.000	0.000	0.000
85	C	145	VAL	0	-0.031	-0.015	23.910	-0.480	-0.480	0.000	0.000	0.000	0.000
86	C	146	ARG	1	0.895	0.968	27.464	-9.800	-9.800	0.000	0.000	0.000	0.000
87	C	147	ASP	-1	-0.848	-0.925	28.895	8.937	8.937	0.000	0.000	0.000	0.000
88	C	148	ASP	-1	-0.974	-0.989	31.514	9.021	9.021	0.000	0.000	0.000	0.000
89	C	149	ALA	0	0.045	0.014	31.900	0.098	0.098	0.000	0.000	0.000	0.000
90	C	150	ALA	0	-0.028	-0.003	28.659	0.363	0.363	0.000	0.000	0.000	0.000
91	C	151	HIS	0	0.076	0.034	24.402	-0.114	-0.114	0.000	0.000	0.000	0.000
92	C	152	LEU	0	0.003	0.004	24.128	0.523	0.523	0.000	0.000	0.000	0.000
93	C	153	VAL	0	-0.007	-0.010	18.931	-0.012	-0.012	0.000	0.000	0.000	0.000
94	C	154	VAL	0	-0.001	-0.002	22.309	0.097	0.097	0.000	0.000	0.000	0.000
95	C	155	LEU	0	0.033	0.012	16.501	0.133	0.133	0.000	0.000	0.000	0.000
96	C	156	LYS	1	0.832	0.908	21.017	-11.235	-11.235	0.000	0.000	0.000	0.000
97	C	157	THR	0	0.025	0.015	19.381	0.389	0.389	0.000	0.000	0.000	0.000
98	C	158	ALA	0	0.042	0.024	21.247	-0.669	-0.669	0.000	0.000	0.000	0.000
99	C	159	GLN	0	-0.018	-0.010	23.198	-0.398	-0.398	0.000	0.000	0.000	0.000
100	C	191	GLU	-1	-0.938	-0.982	30.019	9.028	9.028	0.000	0.000	0.000	0.000
101	C	192	ALA	0	-0.053	-0.026	30.082	0.122	0.122	0.000	0.000	0.000	0.000
102	C	193	CYS	0	-0.085	-0.032	25.794	0.294	0.294	0.000	0.000	0.000	0.000
103	C	194	CYS	0	0.004	0.011	24.350	-0.400	-0.400	0.000	0.000	0.000	0.000
104	C	195	LEU	0	-0.031	-0.011	24.545	0.273	0.273	0.000	0.000	0.000	0.000
105	C	196	VAL	0	0.017	0.008	20.343	-0.266	-0.266	0.000	0.000	0.000	0.000
106	C	197	ILE	0	-0.020	-0.012	22.800	0.220	0.220	0.000	0.000	0.000	0.000
107	C	198	LEU	0	0.049	0.025	18.549	0.150	0.150	0.000	0.000	0.000	0.000
108	C	199	ALA	0	-0.031	-0.022	22.564	-0.545	-0.545	0.000	0.000	0.000	0.000
109	C	200	ALA	0	0.024	0.028	20.340	0.467	0.467	0.000	0.000	0.000	0.000
110	C	201	GLU	-1	-0.850	-0.916	20.792	13.934	13.934	0.000	0.000	0.000	0.000
111	C	202	SER	0	-0.040	-0.049	21.870	-0.644	-0.644	0.000	0.000	0.000	0.000
112	C	203	LYS	1	0.902	0.952	22.605	-11.432	-11.432	0.000	0.000	0.000	0.000
113	C	204	VAL	0	0.011	-0.001	19.067	0.224	0.224	0.000	0.000	0.000	0.000
114	C	205	ALA	0	0.055	0.047	17.901	0.734	0.734	0.000	0.000	0.000	0.000
115	C	206	ALA	0	0.025	0.012	17.519	0.837	0.837	0.000	0.000	0.000	0.000
116	C	207	GLU	-1	-0.852	-0.945	18.721	13.278	13.278	0.000	0.000	0.000	0.000
117	C	208	GLU	-1	-0.807	-0.872	13.099	22.445	22.445	0.000	0.000	0.000	0.000
118	C	209	LEU	0	0.004	-0.003	13.738	1.151	1.151	0.000	0.000	0.000	0.000
119	C	210	CYS	0	-0.059	-0.032	14.666	0.376	0.376	0.000	0.000	0.000	0.000
120	C	211	CYS	0	-0.045	-0.020	14.877	-0.233	-0.233	0.000	0.000	0.000	0.000
121	C	212	LEU	0	0.002	0.003	8.833	0.675	0.675	0.000	0.000	0.000	0.000
122	C	213	LEU	0	0.006	-0.009	11.084	0.891	0.891	0.000	0.000	0.000	0.000
123	C	214	GLY	0	0.030	0.028	13.141	-0.258	-0.258	0.000	0.000	0.000	0.000
124	C	215	GLN	0	-0.023	-0.028	9.949	-0.799	-0.799	0.000	0.000	0.000	0.000
125	C	216	VAL	0	-0.021	-0.008	7.579	0.483	0.483	0.000	0.000	0.000	0.000
126	C	217	PHE	0	-0.029	-0.026	9.944	-0.385	-0.385	0.000	0.000	0.000	0.000
127	C	218	GLN	0	-0.086	-0.028	12.536	-1.381	-1.381	0.000	0.000	0.000	0.000
128	C	219	VAL	0	-0.021	0.014	7.928	-0.120	-0.120	0.000	0.000	0.000	0.000
129	C	220	VAL	0	-0.042	-0.023	11.393	-2.111	-2.111	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:61:ASP)