FMO DATABASE

FMODB ID: N1GYQ

Calculation Name: 1Q42-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q42

Chain ID: A

ChEMBL ID:

UniProt ID: P84148

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptAll
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	159
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1555585.175021
FMO2-HF: Nuclear repulsion	1492949.875393
FMO2-HF: Total energy	-62635.299628
FMO2-MP2: Total energy	-62820.245063

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:GLN)

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

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.
-12.315	-12.682	14.296	-6.185	-7.744	0.02

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.011

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	5	PRO	0	-0.018	-0.013	3.114	-1.738	0.958	0.236	-1.115	-1.817	0.009
4	A	6	THR	0	0.000	-0.003	2.069	-4.393	-4.735	4.942	-1.932	-2.668	-0.023
5	A	7	GLN	0	-0.041	-0.015	1.875	-5.879	-8.600	9.118	-3.138	-3.259	0.034
6	A	8	GLN	0	0.037	-0.003	5.811	0.275	0.275	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.004	0.011	6.070	-0.040	-0.040	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.783	-0.861	7.978	1.806	1.806	0.000	0.000	0.000	0.000
9	A	11	PRO	0	0.002	-0.012	9.629	-0.168	-0.168	0.000	0.000	0.000	0.000
10	A	12	PHE	0	0.010	0.011	11.550	-0.122	-0.122	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.010	0.011	10.783	-0.055	-0.055	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.848	0.908	12.474	-1.259	-1.259	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.844	0.918	14.340	-0.373	-0.373	0.000	0.000	0.000	0.000
14	A	16	PHE	0	0.021	0.014	16.531	-0.047	-0.047	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.011	0.010	16.982	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.023	0.016	19.778	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.076	-0.049	21.423	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.018	0.000	21.616	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.737	-0.821	23.269	0.247	0.247	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.013	0.017	25.843	0.001	0.001	0.000	0.000	0.000	0.000
21	A	23	LEU	0	0.000	0.010	27.666	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.018	-0.007	30.903	0.000	0.000	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.029	-0.025	33.162	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	26	GLN	0	0.061	0.040	35.710	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	27	PRO	0	-0.003	-0.002	37.456	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	28	THR	0	0.034	0.007	39.976	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.026	-0.003	42.293	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	30	GLN	0	0.011	0.008	38.998	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	31	PRO	0	0.015	0.016	44.210	0.004	0.004	0.000	0.000	0.000	0.000
30	A	32	PHE	0	-0.016	-0.015	45.186	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	33	PRO	0	0.043	0.030	41.198	0.002	0.002	0.000	0.000	0.000	0.000
32	A	34	ASN	0	0.007	0.009	38.764	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.047	0.013	37.428	0.005	0.005	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.910	-0.944	35.985	0.069	0.069	0.000	0.000	0.000	0.000
35	A	37	SER	0	-0.040	-0.015	34.528	0.005	0.005	0.000	0.000	0.000	0.000
36	A	38	TYR	0	-0.009	-0.010	30.663	0.003	0.003	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.030	-0.003	31.188	0.007	0.007	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.039	-0.038	30.509	0.004	0.004	0.000	0.000	0.000	0.000
39	A	41	GLN	0	-0.043	-0.028	27.772	0.011	0.011	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.024	0.003	26.149	0.014	0.014	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.042	0.021	22.821	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.010	0.004	23.069	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	45	ASN	0	0.024	-0.002	18.128	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.008	0.003	20.511	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.811	0.908	20.544	0.007	0.007	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.844	0.911	24.278	-0.056	-0.056	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.008	-0.011	27.289	0.002	0.002	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.020	-0.013	23.038	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.001	0.000	23.691	0.003	0.003	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.000	0.003	23.383	0.003	0.003	0.000	0.000	0.000	0.000
51	A	53	ILE	0	-0.012	0.000	24.240	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.031	0.012	24.578	0.009	0.009	0.000	0.000	0.000	0.000
53	A	55	ASN	0	-0.011	-0.007	26.094	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	56	GLY	0	-0.003	0.002	26.635	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	57	GLN	0	-0.037	-0.017	28.029	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	58	PRO	0	-0.002	0.000	28.571	0.005	0.005	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.034	-0.023	28.379	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.003	0.008	30.482	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	61	PRO	0	0.015	0.015	31.508	0.004	0.004	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.010	-0.015	33.764	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.011	-0.029	37.231	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.027	0.000	39.259	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.799	-0.870	35.548	0.054	0.054	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.743	-0.853	30.689	0.046	0.046	0.000	0.000	0.000	0.000
65	A	67	CYS	0	0.012	-0.006	28.129	0.003	0.003	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.796	0.911	24.876	-0.080	-0.080	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.024	0.010	28.365	0.009	0.009	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.057	-0.049	31.862	0.007	0.007	0.000	0.000	0.000	0.000
69	A	71	PHE	0	-0.015	-0.009	24.856	0.002	0.002	0.000	0.000	0.000	0.000
70	A	72	GLN	0	-0.072	-0.048	27.589	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.822	0.883	30.225	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.906	0.955	31.046	-0.057	-0.057	0.000	0.000	0.000	0.000
73	A	75	TRP	0	-0.023	-0.018	26.120	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.010	0.017	30.312	0.008	0.008	0.000	0.000	0.000	0.000
75	A	77	GLN	0	-0.038	-0.017	33.101	0.002	0.002	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.051	-0.016	30.146	0.003	0.003	0.000	0.000	0.000	0.000
77	A	79	PRO	0	0.041	0.008	33.122	0.002	0.002	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.017	0.018	30.086	0.004	0.004	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.013	-0.044	26.302	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.047	-0.015	24.862	0.012	0.012	0.000	0.000	0.000	0.000
81	A	83	HIS	0	0.029	-0.011	20.529	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	84	GLN	0	-0.046	-0.027	18.269	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.013	0.008	11.854	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	86	THR	0	-0.073	-0.047	15.493	0.052	0.052	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.004	0.003	11.796	0.029	0.029	0.000	0.000	0.000	0.000
86	A	88	TYR	0	-0.014	-0.050	5.960	0.046	0.046	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.870	-0.907	6.833	-0.176	-0.176	0.000	0.000	0.000	0.000
88	A	90	GLY	0	0.043	0.005	6.341	0.134	0.134	0.000	0.000	0.000	0.000
89	A	91	HIS	0	-0.021	0.001	5.946	-0.065	-0.065	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.010	0.008	8.257	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.001	0.008	10.235	0.016	0.016	0.000	0.000	0.000	0.000
92	A	94	PRO	0	0.009	-0.006	13.338	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.004	0.004	15.407	0.009	0.009	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.049	-0.025	15.828	0.011	0.011	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.054	0.044	16.501	0.013	0.013	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.078	-0.045	14.666	0.017	0.017	0.000	0.000	0.000	0.000
97	A	99	PHE	0	0.004	-0.008	8.924	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.012	0.016	11.573	0.029	0.029	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.012	-0.015	9.510	-0.057	-0.057	0.000	0.000	0.000	0.000
100	A	102	HIS	1	0.827	0.904	10.826	0.006	0.006	0.000	0.000	0.000	0.000
101	A	103	PHE	0	-0.011	-0.023	11.263	0.006	0.006	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.006	-0.016	13.477	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	105	ALA	0	-0.007	-0.014	15.804	0.071	0.071	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.860	0.969	18.532	-0.367	-0.367	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.005	0.003	21.978	0.027	0.027	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.925	0.989	24.660	-0.256	-0.256	0.000	0.000	0.000	0.000
107	A	109	PHE	0	0.061	0.018	27.894	0.009	0.009	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.758	-0.838	31.044	0.145	0.145	0.000	0.000	0.000	0.000
109	A	111	GLN	0	-0.007	-0.018	33.855	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	112	SER	0	-0.137	-0.089	37.047	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.056	0.037	39.169	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.807	0.879	36.661	-0.138	-0.138	0.000	0.000	0.000	0.000
113	A	115	ASN	0	0.021	-0.001	37.351	0.010	0.010	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.827	0.888	28.280	-0.151	-0.151	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.035	-0.011	35.017	0.007	0.007	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.028	-0.008	37.790	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.880	-0.925	39.393	0.084	0.084	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.004	-0.028	41.618	0.003	0.003	0.000	0.000	0.000	0.000
119	A	121	ALA	0	-0.032	-0.002	44.115	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	137	ARG	1	0.956	0.984	36.700	-0.128	-0.128	0.000	0.000	0.000	0.000
121	A	138	PRO	0	-0.028	0.003	32.456	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	139	ILE	0	-0.014	-0.011	35.079	0.005	0.005	0.000	0.000	0.000	0.000
123	A	140	TRP	0	-0.030	-0.019	29.407	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	141	GLY	0	0.043	0.025	32.387	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	142	SER	0	-0.040	-0.060	31.046	0.018	0.018	0.000	0.000	0.000	0.000
126	A	143	TRP	0	-0.065	-0.045	24.037	0.011	0.011	0.000	0.000	0.000	0.000
127	A	144	PHE	0	0.065	0.033	26.785	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	145	GLY	0	-0.025	-0.012	23.391	0.025	0.025	0.000	0.000	0.000	0.000
129	A	146	VAL	0	-0.017	-0.021	20.681	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	147	ASP	-1	-0.782	-0.846	17.916	0.140	0.140	0.000	0.000	0.000	0.000
131	A	148	VAL	0	-0.043	-0.027	16.931	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	149	ASN	0	-0.039	-0.020	15.602	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	150	LEU	0	-0.013	-0.015	14.259	0.015	0.015	0.000	0.000	0.000	0.000
134	A	151	VAL	0	0.022	0.016	14.589	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	152	VAL	0	-0.032	-0.017	13.365	0.025	0.025	0.000	0.000	0.000	0.000
136	A	153	ASP	-1	-0.728	-0.836	14.340	-0.053	-0.053	0.000	0.000	0.000	0.000
137	A	154	GLU	-1	-0.901	-0.965	12.071	-0.184	-0.184	0.000	0.000	0.000	0.000
138	A	155	ASN	0	-0.046	-0.001	12.131	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	156	VAL	0	0.045	0.012	10.229	0.045	0.045	0.000	0.000	0.000	0.000
140	A	157	MET	0	-0.080	-0.037	12.664	0.092	0.092	0.000	0.000	0.000	0.000
141	A	158	GLN	0	0.012	-0.005	15.163	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	159	ASP	-1	-0.838	-0.899	18.209	0.258	0.258	0.000	0.000	0.000	0.000
143	A	160	GLY	0	0.002	0.018	20.094	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	161	GLU	-1	-0.786	-0.890	21.129	0.064	0.064	0.000	0.000	0.000	0.000
145	A	162	ILE	0	0.031	-0.001	15.931	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	163	ILE	0	-0.041	-0.015	16.814	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	164	ASN	0	0.014	-0.003	17.767	0.008	0.008	0.000	0.000	0.000	0.000
148	A	165	SER	0	-0.012	-0.017	19.184	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	166	MET	0	-0.022	-0.003	18.818	0.010	0.010	0.000	0.000	0.000	0.000
150	A	167	ASP	-1	-0.775	-0.843	19.781	0.040	0.040	0.000	0.000	0.000	0.000
151	A	168	TYR	0	0.000	0.001	20.236	0.000	0.000	0.000	0.000	0.000	0.000
152	A	169	ARG	1	0.830	0.859	21.980	-0.066	-0.066	0.000	0.000	0.000	0.000
153	A	170	PHE	0	0.033	0.010	22.960	0.010	0.010	0.000	0.000	0.000	0.000
154	A	171	THR	0	-0.026	-0.014	21.477	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	172	TYR	0	-0.019	-0.009	24.702	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	173	VAL	0	0.004	0.006	27.420	0.010	0.010	0.000	0.000	0.000	0.000
157	A	174	PRO	0	-0.014	0.014	30.070	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	175	ASN	0	-0.031	-0.035	32.755	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	176	ASP	-1	-0.835	-0.872	35.016	0.121	0.121	0.000	0.000	0.000	0.000

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