FMO DATABASE

FMODB ID: GN231

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	OptH
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	-1552715.675393
FMO2-HF: Nuclear repulsion	1490081.245605
FMO2-HF: Total energy	-62634.429788
FMO2-MP2: Total energy	-62819.325109

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.
-19.976	-16.687	7.917	-4.564	-6.64	0.015

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 : 0.016 / 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	-0.019	-0.009	2.733	-2.559	0.120	0.253	-1.254	-1.678	0.005
4	A	6	THR	0	-0.002	-0.009	2.442	-3.806	-2.008	1.940	-1.461	-2.276	-0.014
5	A	7	GLN	0	0.015	0.018	1.986	-11.694	-12.882	5.724	-1.849	-2.686	0.024
6	A	8	GLN	0	0.009	-0.014	5.729	-0.465	-0.465	0.000	0.000	0.000	0.000
7	A	9	LEU	0	0.009	0.003	6.114	-0.280	-0.280	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.813	-0.889	7.743	0.824	0.824	0.000	0.000	0.000	0.000
9	A	11	PRO	0	0.011	-0.015	9.447	-0.214	-0.214	0.000	0.000	0.000	0.000
10	A	12	PHE	0	0.012	0.013	11.712	-0.145	-0.145	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.017	0.009	10.669	-0.083	-0.083	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.862	0.925	12.070	-0.782	-0.782	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.900	0.962	14.845	-0.668	-0.668	0.000	0.000	0.000	0.000
14	A	16	PHE	0	0.001	0.002	16.949	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.009	0.005	16.729	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.025	0.013	19.686	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.061	-0.039	21.602	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.021	-0.012	22.116	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.734	-0.832	23.075	0.124	0.124	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.007	0.020	25.729	0.001	0.001	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.001	0.020	27.667	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.006	0.009	30.819	0.011	0.011	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.036	-0.023	33.208	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	26	GLN	0	0.050	0.023	35.629	0.003	0.003	0.000	0.000	0.000	0.000
25	A	27	PRO	0	0.011	0.001	37.691	0.000	0.000	0.000	0.000	0.000	0.000
26	A	28	THR	0	0.027	0.001	39.871	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.034	-0.011	42.297	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	30	GLN	0	-0.004	-0.002	39.254	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	31	PRO	0	0.016	0.015	44.160	0.000	0.000	0.000	0.000	0.000	0.000
30	A	32	PHE	0	-0.016	-0.016	45.546	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	33	PRO	0	0.039	0.022	41.604	0.006	0.006	0.000	0.000	0.000	0.000
32	A	34	ASN	0	0.016	0.020	38.790	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.050	0.005	37.684	0.007	0.007	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.912	-0.947	36.306	0.104	0.104	0.000	0.000	0.000	0.000
35	A	37	SER	0	-0.038	-0.017	34.998	0.008	0.008	0.000	0.000	0.000	0.000
36	A	38	TYR	0	0.003	-0.006	30.685	0.007	0.007	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.049	0.007	31.440	0.007	0.007	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.067	-0.031	30.906	0.006	0.006	0.000	0.000	0.000	0.000
39	A	41	GLN	0	-0.040	-0.048	27.975	0.024	0.024	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.034	0.009	26.472	0.013	0.013	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.044	0.017	23.311	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	44	SER	0	-0.004	-0.001	24.238	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	45	ASN	0	0.037	0.007	19.648	0.015	0.015	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.042	-0.015	21.289	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.867	0.933	20.924	-0.144	-0.144	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.919	0.967	24.732	-0.129	-0.129	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.023	-0.020	27.174	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.031	-0.013	23.610	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	51	ALA	0	-0.017	-0.002	23.995	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.017	0.001	23.858	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	53	ILE	0	-0.019	-0.009	24.173	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.036	0.022	25.211	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	55	ASN	0	0.000	-0.006	26.675	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	56	GLY	0	-0.033	-0.019	27.314	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	57	GLN	0	-0.037	-0.009	28.733	0.004	0.004	0.000	0.000	0.000	0.000
56	A	58	PRO	0	-0.008	-0.002	28.984	0.005	0.005	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.026	-0.007	29.028	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.009	-0.003	30.982	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	61	PRO	0	0.022	0.016	32.204	0.004	0.004	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.003	0.001	34.451	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.011	-0.030	37.754	0.004	0.004	0.000	0.000	0.000	0.000
62	A	64	GLN	0	0.010	0.021	39.980	0.001	0.001	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.900	-0.951	36.108	0.060	0.060	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.778	-0.888	31.692	0.082	0.082	0.000	0.000	0.000	0.000
65	A	67	CYS	0	0.022	-0.014	28.953	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.857	0.967	26.042	-0.159	-0.159	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.002	0.007	28.988	0.002	0.002	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.038	-0.036	32.438	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	71	PHE	0	0.004	-0.001	25.791	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	72	GLN	0	-0.046	-0.026	28.314	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.911	0.957	30.958	-0.059	-0.059	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.933	0.971	31.639	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	75	TRP	0	-0.028	-0.019	26.214	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.007	0.018	30.778	0.003	0.003	0.000	0.000	0.000	0.000
75	A	77	GLN	0	-0.042	-0.025	33.329	0.005	0.005	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.062	-0.022	30.312	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	79	PRO	0	0.052	0.018	32.935	0.008	0.008	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.009	0.012	29.620	0.000	0.000	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.015	-0.017	25.949	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.058	-0.017	24.434	0.014	0.014	0.000	0.000	0.000	0.000
81	A	83	HIS	0	0.013	-0.006	20.189	-0.049	-0.049	0.000	0.000	0.000	0.000
82	A	84	GLN	0	-0.034	-0.016	18.135	0.029	0.029	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.012	-0.002	11.512	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	86	THR	0	-0.094	-0.063	15.004	0.015	0.015	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.001	0.008	11.505	-0.052	-0.052	0.000	0.000	0.000	0.000
86	A	88	TYR	0	-0.019	-0.032	5.715	0.061	0.061	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.907	-0.937	7.087	-1.074	-1.074	0.000	0.000	0.000	0.000
88	A	90	GLY	0	0.043	0.009	6.146	0.358	0.358	0.000	0.000	0.000	0.000
89	A	91	HIS	0	-0.007	0.007	5.795	-0.320	-0.320	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.004	0.008	7.840	0.071	0.071	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.010	0.005	9.939	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	94	PRO	0	0.015	-0.006	12.613	0.046	0.046	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.013	0.005	14.844	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.054	-0.033	15.756	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.056	0.047	15.853	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.060	-0.030	14.841	0.008	0.008	0.000	0.000	0.000	0.000
97	A	99	PHE	0	-0.001	-0.011	9.715	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.007	0.011	11.352	0.041	0.041	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.018	-0.015	9.633	-0.109	-0.109	0.000	0.000	0.000	0.000
100	A	102	HIS	1	0.905	0.979	11.148	0.507	0.507	0.000	0.000	0.000	0.000
101	A	103	PHE	0	-0.020	-0.029	11.806	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	104	SER	0	0.015	0.015	13.907	0.008	0.008	0.000	0.000	0.000	0.000
103	A	105	ALA	0	-0.035	-0.030	15.765	0.025	0.025	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.903	0.984	18.435	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.012	0.008	21.856	0.028	0.028	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.934	0.992	24.397	-0.072	-0.072	0.000	0.000	0.000	0.000
107	A	109	PHE	0	0.045	0.004	27.905	0.014	0.014	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.814	-0.900	30.790	0.063	0.063	0.000	0.000	0.000	0.000
109	A	111	GLN	0	-0.014	-0.019	33.673	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	112	SER	0	-0.144	-0.082	36.829	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.044	0.023	38.818	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.823	0.929	37.701	-0.072	-0.072	0.000	0.000	0.000	0.000
113	A	115	ASN	0	0.039	0.028	37.319	0.005	0.005	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.835	0.896	28.231	-0.092	-0.092	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.020	-0.006	35.288	0.010	0.010	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.031	-0.003	38.085	0.001	0.001	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.922	-0.959	39.535	0.066	0.066	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.012	-0.022	41.830	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.001	0.013	44.203	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	137	ARG	1	0.961	0.992	36.156	-0.058	-0.058	0.000	0.000	0.000	0.000
121	A	138	PRO	0	0.034	0.006	32.204	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	139	ILE	0	-0.028	-0.016	34.357	0.002	0.002	0.000	0.000	0.000	0.000
123	A	140	TRP	0	-0.021	-0.014	29.154	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	141	GLY	0	0.052	0.029	32.186	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	142	SER	0	-0.052	-0.049	30.867	0.004	0.004	0.000	0.000	0.000	0.000
126	A	143	TRP	0	-0.071	-0.049	23.975	0.004	0.004	0.000	0.000	0.000	0.000
127	A	144	PHE	0	0.057	0.035	26.458	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	145	GLY	0	-0.033	-0.015	23.114	0.003	0.003	0.000	0.000	0.000	0.000
129	A	146	VAL	0	-0.014	-0.015	20.873	0.010	0.010	0.000	0.000	0.000	0.000
130	A	147	ASP	-1	-0.819	-0.905	18.746	-0.248	-0.248	0.000	0.000	0.000	0.000
131	A	148	VAL	0	-0.044	-0.031	17.326	0.034	0.034	0.000	0.000	0.000	0.000
132	A	149	ASN	0	-0.048	-0.020	15.922	-0.085	-0.085	0.000	0.000	0.000	0.000
133	A	150	LEU	0	-0.002	-0.002	14.703	0.044	0.044	0.000	0.000	0.000	0.000
134	A	151	VAL	0	0.017	0.018	14.769	-0.044	-0.044	0.000	0.000	0.000	0.000
135	A	152	VAL	0	-0.050	-0.030	13.732	0.028	0.028	0.000	0.000	0.000	0.000
136	A	153	ASP	-1	-0.761	-0.865	14.591	0.162	0.162	0.000	0.000	0.000	0.000
137	A	154	GLU	-1	-0.905	-0.972	12.381	0.356	0.356	0.000	0.000	0.000	0.000
138	A	155	ASN	0	-0.031	0.002	12.527	0.139	0.139	0.000	0.000	0.000	0.000
139	A	156	VAL	0	0.070	0.030	10.841	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	157	MET	0	-0.073	-0.036	12.006	0.092	0.092	0.000	0.000	0.000	0.000
141	A	158	GLN	0	-0.023	-0.023	15.436	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	159	ASP	-1	-0.916	-0.960	18.726	0.452	0.452	0.000	0.000	0.000	0.000
143	A	160	GLY	0	0.017	0.037	20.583	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	161	GLU	-1	-0.921	-0.973	21.544	0.155	0.155	0.000	0.000	0.000	0.000
145	A	162	ILE	0	0.019	0.006	16.137	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	163	ILE	0	-0.025	-0.002	17.507	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	164	ASN	0	0.018	-0.015	18.126	0.003	0.003	0.000	0.000	0.000	0.000
148	A	165	SER	0	-0.042	-0.024	19.411	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	166	MET	0	0.037	0.024	19.255	0.005	0.005	0.000	0.000	0.000	0.000
150	A	167	ASP	-1	-0.878	-0.925	20.174	-0.093	-0.093	0.000	0.000	0.000	0.000
151	A	168	TYR	0	0.012	-0.018	20.641	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	169	ARG	1	0.941	0.952	22.610	0.106	0.106	0.000	0.000	0.000	0.000
153	A	170	PHE	0	0.031	0.007	23.646	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	171	THR	0	-0.039	-0.027	22.171	0.003	0.003	0.000	0.000	0.000	0.000
155	A	172	TYR	0	-0.023	-0.011	25.315	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	173	VAL	0	0.006	0.004	27.622	0.010	0.010	0.000	0.000	0.000	0.000
157	A	174	PRO	0	-0.005	0.011	29.921	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	175	ASN	0	-0.015	-0.022	32.744	0.002	0.002	0.000	0.000	0.000	0.000
159	A	176	ASP	-1	-0.882	-0.905	35.202	-0.011	-0.011	0.000	0.000	0.000	0.000

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