FMO DATABASE

FMODB ID: JQ269

Calculation Name: 3Q63-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q63

Chain ID: A

ChEMBL ID:

UniProt ID: Q98IT8

Base Structure: X-ray

Registration Date: 2023-09-21

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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1227841.256095
FMO2-HF: Nuclear repulsion	1174657.692662
FMO2-HF: Total energy	-53183.563433
FMO2-MP2: Total energy	-53339.985696

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:9:ARG)

Summations of interaction energy for fragment #1(A:9:ARG)

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.
-19.015	-12.74	17.728	-9.572	-14.43	-0.081

Interaction energy analysis for fragmet #1(A:9:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.927 / q_NPA : 0.958

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	11	VAL	0	-0.098	-0.037	3.792	-5.550	-3.090	-0.025	-1.247	-1.187	0.005
4	A	12	VAL	0	0.040	0.021	6.154	2.326	2.326	0.000	0.000	0.000	0.000
5	A	13	VAL	0	-0.058	-0.020	9.387	-0.701	-0.701	0.000	0.000	0.000	0.000
6	A	14	GLU	-1	-0.860	-0.928	12.645	-18.209	-18.209	0.000	0.000	0.000	0.000
7	A	15	ARG	1	0.809	0.891	16.000	15.317	15.317	0.000	0.000	0.000	0.000
8	A	16	GLN	0	-0.001	0.013	19.501	0.061	0.061	0.000	0.000	0.000	0.000
9	A	17	ILE	0	0.035	0.014	21.498	0.188	0.188	0.000	0.000	0.000	0.000
10	A	18	SER	0	0.006	0.001	25.123	0.141	0.141	0.000	0.000	0.000	0.000
11	A	19	HIS	0	0.063	0.023	28.277	0.572	0.572	0.000	0.000	0.000	0.000
12	A	20	PRO	0	0.006	0.018	28.652	-0.309	-0.309	0.000	0.000	0.000	0.000
13	A	21	PRO	0	0.082	0.037	27.140	-0.146	-0.146	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.843	-0.923	27.824	-9.922	-9.922	0.000	0.000	0.000	0.000
15	A	23	LYS	1	0.734	0.862	30.079	9.903	9.903	0.000	0.000	0.000	0.000
16	A	24	LEU	0	0.054	0.040	22.564	-0.070	-0.070	0.000	0.000	0.000	0.000
17	A	25	TRP	0	0.058	0.016	22.780	-0.308	-0.308	0.000	0.000	0.000	0.000
18	A	26	ARG	1	0.866	0.940	26.199	9.168	9.168	0.000	0.000	0.000	0.000
19	A	27	ALA	0	0.051	0.017	25.845	0.032	0.032	0.000	0.000	0.000	0.000
20	A	28	LEU	0	-0.014	0.008	20.325	-0.310	-0.310	0.000	0.000	0.000	0.000
21	A	29	THR	0	-0.036	-0.039	22.936	-0.096	-0.096	0.000	0.000	0.000	0.000
22	A	30	GLN	0	-0.010	-0.009	25.557	0.357	0.357	0.000	0.000	0.000	0.000
23	A	31	PRO	0	0.029	0.028	26.644	-0.112	-0.112	0.000	0.000	0.000	0.000
24	A	32	HIS	0	0.049	0.015	27.191	-0.383	-0.383	0.000	0.000	0.000	0.000
25	A	33	LEU	0	0.014	0.016	27.488	0.013	0.013	0.000	0.000	0.000	0.000
26	A	34	ILE	0	-0.026	-0.011	21.848	-0.293	-0.293	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.838	-0.907	23.613	-10.833	-10.833	0.000	0.000	0.000	0.000
28	A	36	GLU	-1	-0.925	-0.943	25.513	-10.301	-10.301	0.000	0.000	0.000	0.000
29	A	37	TRP	0	-0.051	-0.027	18.046	-0.566	-0.566	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.060	-0.027	17.627	-0.758	-0.758	0.000	0.000	0.000	0.000
31	A	39	MET	0	-0.018	-0.008	18.516	-0.074	-0.074	0.000	0.000	0.000	0.000
32	A	40	LYS	1	0.884	0.937	23.041	10.233	10.233	0.000	0.000	0.000	0.000
33	A	41	ASN	0	-0.034	-0.031	22.855	-0.421	-0.421	0.000	0.000	0.000	0.000
34	A	42	ASP	-1	-0.827	-0.906	24.659	-10.753	-10.753	0.000	0.000	0.000	0.000
35	A	43	PHE	0	0.004	0.021	21.537	0.089	0.089	0.000	0.000	0.000	0.000
36	A	44	LYS	1	0.893	0.930	24.941	10.290	10.290	0.000	0.000	0.000	0.000
37	A	45	PRO	0	0.010	0.022	25.092	-0.324	-0.324	0.000	0.000	0.000	0.000
38	A	46	ALA	0	-0.037	-0.029	25.451	0.326	0.326	0.000	0.000	0.000	0.000
39	A	47	VAL	0	0.022	0.000	22.124	-0.276	-0.276	0.000	0.000	0.000	0.000
40	A	48	GLY	0	0.005	0.008	22.362	0.436	0.436	0.000	0.000	0.000	0.000
41	A	49	HIS	0	-0.012	0.002	23.646	0.410	0.410	0.000	0.000	0.000	0.000
42	A	50	ARG	1	0.830	0.882	21.517	11.372	11.372	0.000	0.000	0.000	0.000
43	A	51	PHE	0	-0.060	-0.024	19.568	0.368	0.368	0.000	0.000	0.000	0.000
44	A	52	ASN	0	-0.023	-0.030	21.074	-0.126	-0.126	0.000	0.000	0.000	0.000
45	A	53	ILE	0	-0.008	-0.001	17.470	0.303	0.303	0.000	0.000	0.000	0.000
46	A	54	SER	0	-0.014	-0.020	20.227	-0.233	-0.233	0.000	0.000	0.000	0.000
47	A	55	ALA	0	0.027	0.004	21.411	0.067	0.067	0.000	0.000	0.000	0.000
48	A	56	ASP	-1	-0.903	-0.951	23.340	-10.706	-10.706	0.000	0.000	0.000	0.000
49	A	57	TRP	0	-0.063	-0.032	19.205	0.169	0.169	0.000	0.000	0.000	0.000
50	A	58	GLY	0	0.003	-0.001	25.010	0.075	0.075	0.000	0.000	0.000	0.000
51	A	59	GLY	0	-0.046	-0.005	20.549	-0.175	-0.175	0.000	0.000	0.000	0.000
52	A	60	VAL	0	0.004	-0.019	19.851	0.320	0.320	0.000	0.000	0.000	0.000
53	A	61	LEU	0	-0.050	-0.011	14.399	-0.769	-0.769	0.000	0.000	0.000	0.000
54	A	62	ASP	-1	-0.857	-0.924	17.072	-13.053	-13.053	0.000	0.000	0.000	0.000
55	A	63	CYS	0	-0.105	-0.054	16.235	-1.106	-1.106	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.789	-0.874	17.695	-12.043	-12.043	0.000	0.000	0.000	0.000
57	A	65	VAL	0	-0.040	-0.016	18.093	-0.819	-0.819	0.000	0.000	0.000	0.000
58	A	66	LEU	0	-0.034	-0.007	14.339	0.354	0.354	0.000	0.000	0.000	0.000
59	A	67	ALA	0	-0.007	-0.010	18.578	0.453	0.453	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.003	-0.013	20.190	-0.284	-0.284	0.000	0.000	0.000	0.000
61	A	69	GLU	-1	-0.817	-0.877	23.059	-11.428	-11.428	0.000	0.000	0.000	0.000
62	A	70	PRO	0	0.023	-0.005	24.649	-0.273	-0.273	0.000	0.000	0.000	0.000
63	A	71	ASN	0	-0.049	-0.040	26.400	0.027	0.027	0.000	0.000	0.000	0.000
64	A	72	LYS	1	0.829	0.919	23.725	10.924	10.924	0.000	0.000	0.000	0.000
65	A	73	THR	0	0.005	-0.001	18.337	-0.825	-0.825	0.000	0.000	0.000	0.000
66	A	74	LEU	0	-0.007	0.004	19.124	0.622	0.622	0.000	0.000	0.000	0.000
67	A	75	SER	0	-0.024	-0.013	14.174	-0.830	-0.830	0.000	0.000	0.000	0.000
68	A	76	TYR	0	0.079	0.020	15.286	0.818	0.818	0.000	0.000	0.000	0.000
69	A	77	THR	0	0.001	0.010	13.324	-1.031	-1.031	0.000	0.000	0.000	0.000
70	A	78	TRP	0	0.053	0.021	11.597	0.730	0.730	0.000	0.000	0.000	0.000
71	A	79	ASN	0	-0.002	0.000	11.715	-2.996	-2.996	0.000	0.000	0.000	0.000
72	A	80	LEU	0	0.056	0.040	13.550	0.764	0.764	0.000	0.000	0.000	0.000
73	A	81	ALA	0	-0.004	0.012	14.443	-0.809	-0.809	0.000	0.000	0.000	0.000
74	A	82	HIS	0	0.026	-0.007	15.843	0.606	0.606	0.000	0.000	0.000	0.000
75	A	83	GLN	0	-0.013	-0.002	16.577	-0.461	-0.461	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.839	-0.918	15.391	-17.940	-17.940	0.000	0.000	0.000	0.000
77	A	85	PRO	0	0.019	0.000	12.655	-0.775	-0.775	0.000	0.000	0.000	0.000
78	A	86	ALA	0	0.013	0.003	10.891	-1.862	-1.862	0.000	0.000	0.000	0.000
79	A	87	PHE	0	-0.083	-0.056	10.961	-1.665	-1.665	0.000	0.000	0.000	0.000
80	A	88	ASP	-1	-0.803	-0.853	12.591	-17.633	-17.633	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.019	0.001	7.558	-1.601	-1.601	0.000	0.000	0.000	0.000
82	A	90	ARG	1	0.800	0.879	8.741	20.322	20.322	0.000	0.000	0.000	0.000
83	A	91	SER	0	-0.037	-0.037	7.775	-2.754	-2.754	0.000	0.000	0.000	0.000
84	A	92	VAL	0	0.022	0.010	8.554	2.126	2.126	0.000	0.000	0.000	0.000
85	A	93	VAL	0	-0.020	0.008	9.681	-2.477	-2.477	0.000	0.000	0.000	0.000
86	A	94	THR	0	0.017	0.008	12.276	1.847	1.847	0.000	0.000	0.000	0.000
87	A	95	PHE	0	0.010	0.012	14.229	-0.942	-0.942	0.000	0.000	0.000	0.000
88	A	96	THR	0	0.006	-0.009	16.747	0.203	0.203	0.000	0.000	0.000	0.000
89	A	97	LEU	0	-0.019	-0.003	18.695	-0.231	-0.231	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.009	-0.012	21.709	0.217	0.217	0.000	0.000	0.000	0.000
91	A	99	PRO	0	0.005	0.010	23.795	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	100	THR	0	0.003	0.006	25.911	-0.099	-0.099	0.000	0.000	0.000	0.000
93	A	101	PRO	0	0.002	-0.021	28.802	0.157	0.157	0.000	0.000	0.000	0.000
94	A	102	THR	0	0.014	0.009	28.890	0.255	0.255	0.000	0.000	0.000	0.000
95	A	103	GLY	0	-0.023	0.000	28.867	0.079	0.079	0.000	0.000	0.000	0.000
96	A	104	THR	0	-0.088	-0.047	23.927	0.143	0.143	0.000	0.000	0.000	0.000
97	A	105	HIS	0	-0.022	-0.013	18.276	0.393	0.393	0.000	0.000	0.000	0.000
98	A	106	LEU	0	0.008	0.000	18.428	0.118	0.118	0.000	0.000	0.000	0.000
99	A	107	ARG	1	0.844	0.921	12.703	19.117	19.117	0.000	0.000	0.000	0.000
100	A	108	MET	0	-0.032	0.010	11.327	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	109	GLU	-1	-0.862	-0.935	9.578	-25.465	-25.465	0.000	0.000	0.000	0.000
102	A	110	GLN	0	0.067	0.012	7.409	0.757	0.757	0.000	0.000	0.000	0.000
103	A	111	SER	0	-0.032	-0.041	4.971	-3.856	-3.856	0.000	0.000	0.000	0.000
104	A	112	GLY	0	0.036	0.013	3.551	4.053	4.300	0.000	-0.062	-0.185	0.000
105	A	113	PHE	0	-0.027	0.005	2.122	-0.396	0.956	1.558	-0.906	-2.004	-0.003
106	A	114	ARG	1	0.901	0.950	1.939	10.561	10.204	7.276	-3.831	-3.089	-0.046
107	A	115	PRO	0	-0.010	-0.016	4.201	-2.462	-2.093	0.000	-0.039	-0.329	0.000
108	A	116	ASP	-1	-0.833	-0.899	5.019	-27.416	-27.417	-0.001	-0.006	0.009	0.000
109	A	117	GLN	0	0.003	-0.007	6.063	-0.089	-0.089	0.000	0.000	0.000	0.000
110	A	118	ARG	1	0.966	0.968	5.033	40.930	40.930	0.000	0.000	0.000	0.000
111	A	119	ARG	1	0.976	1.005	6.532	21.054	21.054	0.000	0.000	0.000	0.000
112	A	120	ALA	0	0.077	0.043	7.611	0.738	0.738	0.000	0.000	0.000	0.000
113	A	121	TYR	0	0.012	0.011	2.033	-22.092	-19.887	8.920	-3.481	-7.645	-0.037
114	A	122	GLY	0	-0.026	-0.029	5.536	0.102	0.102	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.020	-0.027	8.124	1.979	1.979	0.000	0.000	0.000	0.000
116	A	124	ALA	0	0.053	0.047	7.234	1.832	1.832	0.000	0.000	0.000	0.000
117	A	125	LYS	1	0.909	0.948	4.894	36.115	36.115	0.000	0.000	0.000	0.000
118	A	126	MET	0	-0.022	-0.004	9.322	1.786	1.786	0.000	0.000	0.000	0.000
119	A	127	GLY	0	0.023	0.008	12.361	1.434	1.434	0.000	0.000	0.000	0.000
120	A	128	TRP	0	0.029	0.003	10.289	1.828	1.828	0.000	0.000	0.000	0.000
121	A	129	PRO	0	-0.015	-0.007	12.903	1.219	1.219	0.000	0.000	0.000	0.000
122	A	130	GLN	0	0.013	0.008	15.938	1.186	1.186	0.000	0.000	0.000	0.000
123	A	131	PHE	0	0.002	0.000	14.742	0.684	0.684	0.000	0.000	0.000	0.000
124	A	132	PHE	0	-0.008	-0.019	15.309	0.561	0.561	0.000	0.000	0.000	0.000
125	A	133	GLU	-1	-0.856	-0.910	19.410	-12.739	-12.739	0.000	0.000	0.000	0.000
126	A	134	LYS	1	0.858	0.920	21.869	13.324	13.324	0.000	0.000	0.000	0.000
127	A	135	LEU	0	-0.007	0.003	21.108	0.569	0.569	0.000	0.000	0.000	0.000
128	A	136	GLU	-1	-0.834	-0.930	22.727	-13.133	-13.133	0.000	0.000	0.000	0.000
129	A	137	GLN	0	-0.027	-0.017	25.290	0.675	0.675	0.000	0.000	0.000	0.000
130	A	138	LEU	0	-0.032	0.010	26.734	0.458	0.458	0.000	0.000	0.000	0.000
131	A	139	LEU	0	-0.121	-0.061	25.655	0.447	0.447	0.000	0.000	0.000	0.000
132	A	140	ASP	-1	-0.889	-0.927	29.401	-9.756	-9.756	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ARG)