FMO DATABASE

FMODB ID: 82VYY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1554284.041778
FMO2-HF: Nuclear repulsion	1491648.839062
FMO2-HF: Total energy	-62635.202716
FMO2-MP2: Total energy	-62820.10041

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.
-10.644	-8.577	9.924	-4.953	-7.038	0.019

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 : -0.002 / q_NPA : -0.013

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	-0.007	-0.006	2.865	-1.095	1.565	0.182	-1.131	-1.711	0.006
4	A	6	THR	0	-0.007	-0.012	2.454	-2.853	-1.197	1.910	-1.331	-2.236	-0.013
5	A	7	GLN	0	-0.005	0.004	1.910	-6.102	-8.351	7.832	-2.491	-3.091	0.026
6	A	8	GLN	0	0.011	-0.007	5.758	0.466	0.466	0.000	0.000	0.000	0.000
7	A	9	LEU	0	0.016	0.014	6.250	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.794	-0.862	7.780	1.642	1.642	0.000	0.000	0.000	0.000
9	A	11	PRO	0	0.013	-0.011	9.533	-0.145	-0.145	0.000	0.000	0.000	0.000
10	A	12	PHE	0	0.002	0.007	11.749	-0.097	-0.097	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.019	0.013	10.718	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.846	0.909	12.309	-1.111	-1.111	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.852	0.928	14.842	-0.282	-0.282	0.000	0.000	0.000	0.000
14	A	16	PHE	0	0.012	0.009	16.932	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.013	0.010	16.732	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.019	0.008	19.709	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.069	-0.045	21.627	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.021	-0.010	22.012	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.735	-0.807	23.090	0.178	0.178	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.001	0.026	25.747	0.009	0.009	0.000	0.000	0.000	0.000
21	A	23	LEU	0	0.000	0.011	27.688	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.006	0.002	30.838	0.001	0.001	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.032	-0.023	33.158	0.000	0.000	0.000	0.000	0.000	0.000
24	A	26	GLN	0	0.048	0.028	35.651	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	27	PRO	0	0.006	-0.002	37.597	0.003	0.003	0.000	0.000	0.000	0.000
26	A	28	THR	0	0.037	0.006	39.895	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.032	-0.011	42.187	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	30	GLN	0	-0.005	-0.002	39.149	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	31	PRO	0	0.020	0.018	44.186	0.003	0.003	0.000	0.000	0.000	0.000
30	A	32	PHE	0	-0.020	-0.015	45.571	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	33	PRO	0	0.040	0.024	41.471	0.003	0.003	0.000	0.000	0.000	0.000
32	A	34	ASN	0	0.000	0.011	38.982	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.054	0.011	37.696	0.004	0.004	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.910	-0.947	36.335	0.038	0.038	0.000	0.000	0.000	0.000
35	A	37	SER	0	-0.029	-0.004	35.029	0.003	0.003	0.000	0.000	0.000	0.000
36	A	38	TYR	0	0.001	-0.009	30.734	0.002	0.002	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.049	0.007	31.469	0.004	0.004	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.053	-0.038	30.936	0.000	0.000	0.000	0.000	0.000	0.000
39	A	41	GLN	0	-0.054	-0.042	28.032	0.008	0.008	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.033	0.010	26.501	0.010	0.010	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.056	0.031	23.340	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.012	0.007	24.071	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	45	ASN	0	0.019	-0.006	19.053	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.026	-0.004	21.288	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.839	0.915	20.922	0.133	0.133	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.880	0.931	24.731	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.029	-0.022	27.206	0.004	0.004	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.035	-0.014	23.551	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	51	ALA	0	-0.014	-0.004	24.060	0.009	0.009	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.014	0.001	23.862	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	53	ILE	0	-0.018	-0.007	24.567	0.003	0.003	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.037	0.021	25.221	0.002	0.002	0.000	0.000	0.000	0.000
53	A	55	ASN	0	-0.010	-0.009	26.688	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	56	GLY	0	-0.005	-0.001	27.313	0.001	0.001	0.000	0.000	0.000	0.000
55	A	57	GLN	0	-0.051	-0.024	28.745	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	58	PRO	0	-0.001	0.000	29.003	0.003	0.003	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.030	-0.010	29.087	0.008	0.008	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.012	-0.001	30.987	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	61	PRO	0	0.016	0.020	32.167	0.006	0.006	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.004	-0.002	34.454	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	PRO	0	0.000	-0.025	37.756	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.021	0.003	39.981	0.000	0.000	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.794	-0.871	36.080	0.011	0.011	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.759	-0.857	31.464	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	67	CYS	0	0.028	-0.012	28.906	0.006	0.006	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.810	0.920	25.725	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.010	0.004	28.991	0.009	0.009	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.062	-0.051	32.442	0.007	0.007	0.000	0.000	0.000	0.000
69	A	71	PHE	0	0.002	-0.004	25.684	0.003	0.003	0.000	0.000	0.000	0.000
70	A	72	GLN	0	-0.063	-0.040	28.331	0.001	0.001	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.825	0.886	30.964	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.927	0.969	31.758	0.003	0.003	0.000	0.000	0.000	0.000
73	A	75	TRP	0	-0.016	-0.018	26.325	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.004	0.015	30.801	0.010	0.010	0.000	0.000	0.000	0.000
75	A	77	GLN	0	-0.039	-0.021	33.353	0.006	0.006	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.062	-0.020	30.285	0.003	0.003	0.000	0.000	0.000	0.000
77	A	79	PRO	0	0.050	0.017	32.972	0.004	0.004	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.005	0.004	29.727	0.001	0.001	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.011	-0.030	26.040	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.059	-0.019	24.674	0.016	0.016	0.000	0.000	0.000	0.000
81	A	83	HIS	0	0.015	-0.020	20.253	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	84	GLN	0	-0.045	-0.025	17.878	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.009	0.001	11.599	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	86	THR	0	-0.067	-0.050	15.180	0.064	0.064	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.012	0.001	11.496	0.024	0.024	0.000	0.000	0.000	0.000
86	A	88	TYR	0	-0.022	-0.051	5.681	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.869	-0.903	7.099	-0.700	-0.700	0.000	0.000	0.000	0.000
88	A	90	GLY	0	0.036	0.005	6.146	0.288	0.288	0.000	0.000	0.000	0.000
89	A	91	HIS	0	-0.010	0.003	5.802	-0.471	-0.471	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.009	0.011	7.841	0.120	0.120	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.000	0.005	9.933	0.015	0.015	0.000	0.000	0.000	0.000
92	A	94	PRO	0	0.014	-0.007	12.659	0.031	0.031	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.006	0.003	14.836	0.027	0.027	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.050	-0.026	15.724	0.027	0.027	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.041	0.039	15.860	0.025	0.025	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.064	-0.034	14.809	0.023	0.023	0.000	0.000	0.000	0.000
97	A	99	PHE	0	-0.009	-0.015	9.321	-0.079	-0.079	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.009	0.014	11.374	0.093	0.093	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.014	-0.015	9.785	-0.144	-0.144	0.000	0.000	0.000	0.000
100	A	102	HIS	1	0.824	0.906	11.165	0.369	0.369	0.000	0.000	0.000	0.000
101	A	103	PHE	0	-0.012	-0.025	11.821	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.001	-0.010	13.918	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	105	ALA	0	-0.002	-0.012	15.769	0.057	0.057	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.869	0.969	18.439	-0.281	-0.281	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.019	0.012	21.857	0.027	0.027	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.927	0.989	24.403	-0.209	-0.209	0.000	0.000	0.000	0.000
107	A	109	PHE	0	0.051	0.009	27.820	0.008	0.008	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.744	-0.848	30.799	0.115	0.115	0.000	0.000	0.000	0.000
109	A	111	GLN	0	-0.008	-0.016	33.714	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	112	SER	0	-0.143	-0.092	36.836	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.045	0.024	38.832	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.760	0.875	36.953	-0.111	-0.111	0.000	0.000	0.000	0.000
113	A	115	ASN	0	0.022	0.007	37.354	0.008	0.008	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.819	0.880	28.319	-0.096	-0.096	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.033	-0.012	35.307	0.007	0.007	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.034	-0.008	38.117	0.001	0.001	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.896	-0.935	39.553	0.061	0.061	0.000	0.000	0.000	0.000
118	A	120	SER	0	0.002	-0.016	41.846	0.002	0.002	0.000	0.000	0.000	0.000
119	A	121	ALA	0	-0.002	0.012	44.219	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	137	ARG	1	0.993	0.991	36.473	-0.109	-0.109	0.000	0.000	0.000	0.000
121	A	138	PRO	0	-0.022	0.013	32.389	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	139	ILE	0	-0.021	-0.015	34.652	0.008	0.008	0.000	0.000	0.000	0.000
123	A	140	TRP	0	-0.018	-0.012	29.196	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	141	GLY	0	0.054	0.031	32.202	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	142	SER	0	-0.054	-0.049	30.952	0.017	0.017	0.000	0.000	0.000	0.000
126	A	143	TRP	0	-0.063	-0.051	24.031	0.006	0.006	0.000	0.000	0.000	0.000
127	A	144	PHE	0	0.058	0.033	26.569	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	145	GLY	0	-0.027	-0.009	23.116	0.020	0.020	0.000	0.000	0.000	0.000
129	A	146	VAL	0	-0.011	-0.015	20.899	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	147	ASP	-1	-0.787	-0.855	18.434	-0.069	-0.069	0.000	0.000	0.000	0.000
131	A	148	VAL	0	-0.039	-0.028	17.394	0.009	0.009	0.000	0.000	0.000	0.000
132	A	149	ASN	0	-0.043	-0.025	15.933	-0.062	-0.062	0.000	0.000	0.000	0.000
133	A	150	LEU	0	-0.009	-0.003	14.759	0.039	0.039	0.000	0.000	0.000	0.000
134	A	151	VAL	0	0.027	0.021	14.774	-0.061	-0.061	0.000	0.000	0.000	0.000
135	A	152	VAL	0	-0.047	-0.030	13.766	0.060	0.060	0.000	0.000	0.000	0.000
136	A	153	ASP	-1	-0.744	-0.845	14.587	-0.210	-0.210	0.000	0.000	0.000	0.000
137	A	154	GLU	-1	-0.894	-0.965	12.315	-0.400	-0.400	0.000	0.000	0.000	0.000
138	A	155	ASN	0	-0.046	-0.008	12.517	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	156	VAL	0	0.075	0.036	10.784	0.064	0.064	0.000	0.000	0.000	0.000
140	A	157	MET	0	-0.078	-0.037	12.321	0.125	0.125	0.000	0.000	0.000	0.000
141	A	158	GLN	0	-0.013	-0.021	15.473	0.009	0.009	0.000	0.000	0.000	0.000
142	A	159	ASP	-1	-0.847	-0.914	18.741	0.215	0.215	0.000	0.000	0.000	0.000
143	A	160	GLY	0	0.012	0.028	20.619	0.001	0.001	0.000	0.000	0.000	0.000
144	A	161	GLU	-1	-0.843	-0.924	21.541	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	162	ILE	0	0.027	0.005	16.109	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	163	ILE	0	-0.024	-0.001	17.482	-0.034	-0.034	0.000	0.000	0.000	0.000
147	A	164	ASN	0	0.017	-0.006	18.132	0.037	0.037	0.000	0.000	0.000	0.000
148	A	165	SER	0	0.005	-0.006	19.559	0.005	0.005	0.000	0.000	0.000	0.000
149	A	166	MET	0	-0.007	0.009	19.260	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	167	ASP	-1	-0.796	-0.851	20.184	-0.089	-0.089	0.000	0.000	0.000	0.000
151	A	168	TYR	0	0.010	-0.005	20.652	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	169	ARG	1	0.841	0.874	22.603	0.075	0.075	0.000	0.000	0.000	0.000
153	A	170	PHE	0	0.036	0.012	23.656	0.004	0.004	0.000	0.000	0.000	0.000
154	A	171	THR	0	-0.032	-0.023	22.173	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	172	TYR	0	-0.024	-0.013	25.318	0.000	0.000	0.000	0.000	0.000	0.000
156	A	173	VAL	0	0.006	0.005	27.622	0.009	0.009	0.000	0.000	0.000	0.000
157	A	174	PRO	0	-0.027	0.006	29.986	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	175	ASN	0	-0.023	-0.028	32.744	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	176	ASP	-1	-0.847	-0.890	35.004	0.076	0.076	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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