FMO DATABASE

FMODB ID: 7674K

Calculation Name: 3Q64-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q64

Chain ID: A

ChEMBL ID:

UniProt ID: Q98FH6

Base Structure: X-ray

Registration Date: 2023-09-23

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	155
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1479918.383845
FMO2-HF: Nuclear repulsion	1419765.856069
FMO2-HF: Total energy	-60152.527776
FMO2-MP2: Total energy	-60330.111394

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:3:GLU)

Summations of interaction energy for fragment #1(A:3:GLU)

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.
80.083	82.994	0.015	-1.29	-1.634	0

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.995 / q_NPA : -1.009

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].
3	A	5	SER	0	0.011	0.005	3.341	0.000	2.818	0.016	-1.273	-1.560
4	A	6	VAL	0	-0.004	-0.004	5.557	-3.678	-3.678	0.000	0.000	0.000
5	A	7	VAL	0	-0.015	0.012	9.304	0.322	0.322	0.000	0.000	0.000
6	A	8	HIS	0	0.021	0.002	11.485	-1.911	-1.911	0.000	0.000	0.000
7	A	9	SER	0	-0.002	-0.005	15.090	0.025	0.025	0.000	0.000	0.000
8	A	10	THR	0	-0.041	-0.024	18.002	-0.393	-0.393	0.000	0.000	0.000
9	A	11	PHE	0	0.016	0.033	21.297	0.037	0.037	0.000	0.000	0.000
10	A	12	ILE	0	-0.011	-0.023	24.105	-0.166	-0.166	0.000	0.000	0.000
11	A	13	ILE	0	0.005	0.013	26.814	-0.043	-0.043	0.000	0.000	0.000
12	A	14	GLU	-1	-0.874	-0.927	30.138	8.574	8.574	0.000	0.000	0.000
13	A	15	ARG	1	0.815	0.884	31.898	-9.483	-9.483	0.000	0.000	0.000
14	A	16	LEU	0	0.012	0.007	36.457	-0.081	-0.081	0.000	0.000	0.000
15	A	17	TYR	0	0.007	0.000	36.069	0.085	0.085	0.000	0.000	0.000
16	A	18	PRO	0	0.063	0.025	42.267	-0.094	-0.094	0.000	0.000	0.000
17	A	19	ALA	0	0.002	0.014	44.226	-0.155	-0.155	0.000	0.000	0.000
18	A	20	PRO	0	0.068	0.053	45.010	0.137	0.137	0.000	0.000	0.000
19	A	21	PRO	0	0.048	0.015	43.148	0.068	0.068	0.000	0.000	0.000
20	A	22	SER	0	0.021	0.018	43.011	0.142	0.142	0.000	0.000	0.000
21	A	23	LYS	1	0.917	0.958	44.318	-6.461	-6.461	0.000	0.000	0.000
22	A	24	VAL	0	0.048	0.028	38.809	0.100	0.100	0.000	0.000	0.000
23	A	25	PHE	0	0.027	0.017	39.013	0.201	0.201	0.000	0.000	0.000
24	A	26	PHE	0	-0.022	-0.014	39.646	0.112	0.112	0.000	0.000	0.000
25	A	27	ALA	0	-0.010	-0.008	39.084	0.056	0.056	0.000	0.000	0.000
26	A	28	LEU	0	0.020	0.012	33.815	0.209	0.209	0.000	0.000	0.000
27	A	29	GLY	0	0.036	0.004	35.634	0.222	0.222	0.000	0.000	0.000
28	A	30	ASN	0	-0.048	-0.012	38.051	-0.051	-0.051	0.000	0.000	0.000
29	A	31	ALA	0	0.025	0.007	37.195	0.090	0.090	0.000	0.000	0.000
30	A	32	ASP	-1	-0.861	-0.940	37.898	7.402	7.402	0.000	0.000	0.000
31	A	33	ALA	0	-0.068	-0.042	40.085	0.013	0.013	0.000	0.000	0.000
32	A	34	LYS	1	0.871	0.921	31.629	-9.427	-9.427	0.000	0.000	0.000
33	A	35	ARG	1	0.851	0.940	35.159	-7.922	-7.922	0.000	0.000	0.000
34	A	36	ARG	1	0.800	0.902	36.057	-7.063	-7.063	0.000	0.000	0.000
35	A	37	TRP	0	-0.049	-0.029	32.492	0.052	0.052	0.000	0.000	0.000
36	A	38	PHE	0	-0.018	0.016	27.145	0.226	0.226	0.000	0.000	0.000
37	A	39	THR	0	0.006	-0.006	30.511	0.140	0.140	0.000	0.000	0.000
38	A	40	ASP	-1	-0.774	-0.882	26.060	11.198	11.198	0.000	0.000	0.000
39	A	41	PRO	0	-0.013	-0.022	29.218	-0.216	-0.216	0.000	0.000	0.000
40	A	42	ASP	-1	-0.917	-0.944	28.561	9.942	9.942	0.000	0.000	0.000
41	A	43	ASN	0	-0.142	-0.091	26.546	-0.437	-0.437	0.000	0.000	0.000
42	A	44	PRO	0	-0.004	0.027	29.414	0.163	0.163	0.000	0.000	0.000
43	A	45	MET	0	0.005	-0.004	27.690	-0.031	-0.031	0.000	0.000	0.000
44	A	46	PRO	0	0.068	0.030	31.329	0.062	0.062	0.000	0.000	0.000
45	A	47	GLY	0	-0.035	-0.018	33.907	-0.101	-0.101	0.000	0.000	0.000
46	A	48	ARG	1	0.886	0.933	25.113	-10.508	-10.508	0.000	0.000	0.000
47	A	49	PHE	0	-0.040	-0.002	30.497	0.185	0.185	0.000	0.000	0.000
48	A	50	GLU	-1	-0.867	-0.935	31.302	8.023	8.023	0.000	0.000	0.000
49	A	51	MET	0	-0.053	-0.017	31.662	0.409	0.409	0.000	0.000	0.000
50	A	52	ASP	-1	-0.853	-0.893	33.403	8.155	8.155	0.000	0.000	0.000
51	A	53	PHE	0	0.022	0.019	34.456	0.202	0.202	0.000	0.000	0.000
52	A	54	ARG	1	0.854	0.912	34.505	-8.802	-8.802	0.000	0.000	0.000
53	A	55	VAL	0	0.033	0.021	33.728	0.258	0.258	0.000	0.000	0.000
54	A	56	GLY	0	-0.033	-0.019	31.706	-0.196	-0.196	0.000	0.000	0.000
55	A	57	GLY	0	-0.060	-0.017	31.827	0.099	0.099	0.000	0.000	0.000
56	A	58	LYS	1	0.910	0.944	26.359	-10.455	-10.455	0.000	0.000	0.000
57	A	59	GLU	-1	-0.715	-0.831	28.657	9.597	9.597	0.000	0.000	0.000
58	A	60	VAL	0	-0.031	-0.013	25.914	0.465	0.465	0.000	0.000	0.000
59	A	61	ASN	0	0.007	-0.009	26.293	-0.452	-0.452	0.000	0.000	0.000
60	A	62	ALA	0	-0.040	-0.027	25.028	0.477	0.477	0.000	0.000	0.000
61	A	63	GLY	0	0.052	0.030	24.544	-0.390	-0.390	0.000	0.000	0.000
62	A	64	GLY	0	-0.024	-0.017	22.692	0.388	0.388	0.000	0.000	0.000
63	A	65	PRO	0	0.023	0.011	21.108	-0.452	-0.452	0.000	0.000	0.000
64	A	66	LYS	1	0.982	0.997	24.256	-9.308	-9.308	0.000	0.000	0.000
65	A	67	ASP	-1	-0.950	-0.966	24.356	10.640	10.640	0.000	0.000	0.000
66	A	68	GLY	0	-0.048	0.008	22.478	0.161	0.161	0.000	0.000	0.000
67	A	69	PRO	0	0.005	-0.022	16.812	0.139	0.139	0.000	0.000	0.000
68	A	70	ILE	0	0.027	0.008	19.995	-0.040	-0.040	0.000	0.000	0.000
69	A	71	HIS	1	0.841	0.926	18.857	-13.599	-13.599	0.000	0.000	0.000
70	A	72	VAL	0	-0.008	-0.008	20.135	-0.701	-0.701	0.000	0.000	0.000
71	A	73	TYR	0	0.009	0.017	20.653	0.763	0.763	0.000	0.000	0.000
72	A	74	THR	0	0.013	-0.002	22.309	-0.755	-0.755	0.000	0.000	0.000
73	A	75	ALA	0	0.022	0.010	23.342	0.457	0.457	0.000	0.000	0.000
74	A	76	THR	0	-0.078	-0.046	25.977	-0.352	-0.352	0.000	0.000	0.000
75	A	77	TYR	0	-0.019	-0.037	27.922	0.141	0.141	0.000	0.000	0.000
76	A	78	GLN	0	-0.033	-0.035	26.592	-0.324	-0.324	0.000	0.000	0.000
77	A	79	ASP	-1	-0.827	-0.890	31.237	8.620	8.620	0.000	0.000	0.000
78	A	80	ILE	0	-0.012	0.005	34.378	0.133	0.133	0.000	0.000	0.000
79	A	81	VAL	0	-0.035	-0.010	37.099	-0.202	-0.202	0.000	0.000	0.000
80	A	82	PRO	0	0.008	-0.012	40.145	0.067	0.067	0.000	0.000	0.000
81	A	83	ASP	-1	-0.859	-0.952	42.017	6.998	6.998	0.000	0.000	0.000
82	A	84	GLN	0	-0.055	-0.019	40.625	0.010	0.010	0.000	0.000	0.000
83	A	85	ARG	1	0.836	0.884	34.582	-8.519	-8.519	0.000	0.000	0.000
84	A	86	ILE	0	0.005	0.020	32.357	-0.136	-0.136	0.000	0.000	0.000
85	A	87	VAL	0	0.017	0.016	29.063	0.262	0.262	0.000	0.000	0.000
86	A	88	TYR	0	0.028	0.007	26.515	-0.313	-0.313	0.000	0.000	0.000
87	A	89	SER	0	0.036	0.038	23.304	0.202	0.202	0.000	0.000	0.000
88	A	90	TYR	0	-0.084	-0.077	20.976	-0.272	-0.272	0.000	0.000	0.000
89	A	91	ASP	-1	-0.780	-0.872	17.650	15.232	15.232	0.000	0.000	0.000
90	A	92	MET	0	0.005	0.014	17.344	-0.854	-0.854	0.000	0.000	0.000
91	A	93	LEU	0	0.000	0.002	15.812	1.111	1.111	0.000	0.000	0.000
92	A	94	PHE	0	0.012	0.001	14.722	-0.971	-0.971	0.000	0.000	0.000
93	A	95	GLY	0	0.017	-0.007	15.088	0.721	0.721	0.000	0.000	0.000
94	A	96	GLU	-1	-0.951	-0.978	15.079	14.587	14.587	0.000	0.000	0.000
95	A	97	THR	0	-0.040	-0.006	9.841	0.835	0.835	0.000	0.000	0.000
96	A	98	ARG	1	0.811	0.889	12.308	-17.168	-17.168	0.000	0.000	0.000
97	A	99	ILE	0	0.025	0.012	11.292	1.574	1.574	0.000	0.000	0.000
98	A	100	SER	0	0.030	0.011	12.606	0.941	0.941	0.000	0.000	0.000
99	A	101	VAL	0	-0.062	-0.029	14.857	-0.825	-0.825	0.000	0.000	0.000
100	A	102	SER	0	0.007	0.010	17.599	0.939	0.939	0.000	0.000	0.000
101	A	103	LEU	0	-0.036	-0.011	20.654	-0.509	-0.509	0.000	0.000	0.000
102	A	104	ALA	0	0.020	0.011	23.828	0.150	0.150	0.000	0.000	0.000
103	A	105	THR	0	-0.011	-0.011	26.625	-0.414	-0.414	0.000	0.000	0.000
104	A	106	ILE	0	0.009	0.007	30.018	0.078	0.078	0.000	0.000	0.000
105	A	107	GLN	0	-0.036	-0.023	33.050	-0.341	-0.341	0.000	0.000	0.000
106	A	108	LEU	0	-0.029	-0.008	36.055	0.054	0.054	0.000	0.000	0.000
107	A	109	PHE	0	-0.007	-0.004	36.690	-0.132	-0.132	0.000	0.000	0.000
108	A	110	ALA	0	0.017	0.008	41.747	0.015	0.015	0.000	0.000	0.000
109	A	111	GLU	-1	-0.857	-0.930	42.849	7.579	7.579	0.000	0.000	0.000
110	A	112	GLY	0	-0.023	-0.007	45.384	-0.039	-0.039	0.000	0.000	0.000
111	A	113	GLU	-1	-0.962	-0.991	48.972	6.092	6.092	0.000	0.000	0.000
112	A	114	GLY	0	-0.002	0.009	46.074	-0.015	-0.015	0.000	0.000	0.000
113	A	115	THR	0	-0.064	-0.066	40.358	-0.007	-0.007	0.000	0.000	0.000
114	A	116	ARG	1	0.828	0.914	37.907	-8.022	-8.022	0.000	0.000	0.000
115	A	117	LEU	0	-0.024	-0.010	33.701	0.001	0.001	0.000	0.000	0.000
116	A	118	VAL	0	0.013	0.001	32.203	0.149	0.149	0.000	0.000	0.000
117	A	119	LEU	0	0.007	0.006	27.661	-0.021	-0.021	0.000	0.000	0.000
118	A	120	THR	0	-0.013	-0.008	26.306	0.184	0.184	0.000	0.000	0.000
119	A	121	GLU	-1	-0.769	-0.849	22.916	13.205	13.205	0.000	0.000	0.000
120	A	122	GLN	0	-0.025	-0.014	21.581	0.129	0.129	0.000	0.000	0.000
121	A	123	GLY	0	0.021	0.012	18.633	-0.183	-0.183	0.000	0.000	0.000
122	A	124	ALA	0	0.006	-0.005	14.286	0.577	0.577	0.000	0.000	0.000
123	A	125	PHE	0	-0.014	-0.021	12.823	-0.487	-0.487	0.000	0.000	0.000
124	A	126	LEU	0	-0.006	-0.014	9.458	1.754	1.754	0.000	0.000	0.000
125	A	127	ASP	-1	-0.790	-0.900	4.717	34.528	34.621	-0.001	-0.017	-0.074
126	A	128	GLY	0	-0.005	0.010	6.194	0.966	0.966	0.000	0.000	0.000
127	A	129	HIS	0	-0.028	-0.012	6.635	-2.441	-2.441	0.000	0.000	0.000
128	A	130	ASP	-1	-0.789	-0.883	10.185	15.710	15.710	0.000	0.000	0.000
129	A	131	THR	0	-0.053	-0.030	12.756	1.118	1.118	0.000	0.000	0.000
130	A	132	PRO	0	0.032	0.005	14.295	-1.000	-1.000	0.000	0.000	0.000
131	A	133	SER	0	0.026	0.014	17.485	-0.500	-0.500	0.000	0.000	0.000
132	A	134	THR	0	0.001	0.007	17.669	-0.996	-0.996	0.000	0.000	0.000
133	A	135	ARG	1	0.803	0.874	16.949	-16.686	-16.686	0.000	0.000	0.000
134	A	136	GLU	-1	-0.930	-0.959	20.746	12.434	12.434	0.000	0.000	0.000
135	A	137	HIS	0	-0.010	-0.007	22.980	-0.623	-0.623	0.000	0.000	0.000
136	A	138	GLY	0	0.000	-0.004	23.493	-0.521	-0.521	0.000	0.000	0.000
137	A	139	THR	0	-0.016	-0.040	24.807	-0.405	-0.405	0.000	0.000	0.000
138	A	140	GLY	0	0.004	0.007	26.573	-0.488	-0.488	0.000	0.000	0.000
139	A	141	VAL	0	0.022	0.018	27.931	-0.427	-0.427	0.000	0.000	0.000
140	A	142	LEU	0	-0.022	-0.014	26.294	-0.403	-0.403	0.000	0.000	0.000
141	A	143	LEU	0	-0.015	-0.013	30.193	-0.384	-0.384	0.000	0.000	0.000
142	A	144	ASP	-1	-0.788	-0.873	32.588	9.263	9.263	0.000	0.000	0.000
143	A	145	LEU	0	-0.050	-0.017	31.303	-0.318	-0.318	0.000	0.000	0.000
144	A	146	LEU	0	-0.042	-0.013	34.496	-0.294	-0.294	0.000	0.000	0.000
145	A	147	ASP	-1	-0.888	-0.955	36.347	7.765	7.765	0.000	0.000	0.000
146	A	148	ALA	0	0.025	0.019	38.129	-0.258	-0.258	0.000	0.000	0.000
147	A	149	PHE	0	-0.025	-0.020	38.607	-0.257	-0.257	0.000	0.000	0.000
148	A	150	LEU	0	-0.011	0.002	39.939	-0.251	-0.251	0.000	0.000	0.000
149	A	151	ASP	-1	-0.870	-0.913	42.473	6.946	6.946	0.000	0.000	0.000
150	A	152	LYS	1	0.877	0.933	42.065	-7.319	-7.319	0.000	0.000	0.000
151	A	153	THR	0	-0.057	-0.048	43.208	-0.157	-0.157	0.000	0.000	0.000
152	A	154	THR	0	-0.073	-0.044	45.901	-0.168	-0.168	0.000	0.000	0.000
153	A	155	LEU	0	-0.054	-0.018	48.250	-0.162	-0.162	0.000	0.000	0.000
154	A	156	GLU	-1	-0.935	-0.953	46.377	6.614	6.614	0.000	0.000	0.000
155	A	157	HIS	0	-0.027	-0.010	50.933	-0.062	-0.062	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)