FMO DATABASE

FMODB ID: 2KZ8R

Calculation Name: 1Q42-A-Xray315

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	163
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1567024.258421
FMO2-HF: Nuclear repulsion	1504047.953913
FMO2-HF: Total energy	-62976.304509
FMO2-MP2: Total energy	-63162.271259

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:2:ACE )

Summations of interaction energy for fragment #1(A:2:ACE )

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.
-0.182	1.476	0.031	-0.723	-0.966	-0.001

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.006

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	4	ASP	-1	-0.887	-0.939	3.844	-0.075	1.070	-0.006	-0.533	-0.606	-0.001
4	A	5	PRO	0	-0.023	-0.008	3.796	-0.097	0.103	0.008	-0.065	-0.143	0.000
5	A	6	THR	0	-0.003	-0.007	3.321	-0.666	-0.499	0.029	-0.090	-0.106	0.000
6	A	7	GLN	0	0.019	0.021	5.879	-0.085	-0.085	0.000	0.000	0.000	0.000
7	A	8	GLN	0	0.008	-0.016	8.848	0.063	0.063	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.007	0.002	6.334	0.068	0.068	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.808	-0.886	9.909	-0.446	-0.446	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.014	-0.015	11.869	0.074	0.074	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.010	0.013	12.784	0.046	0.046	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.015	0.008	11.137	0.036	0.036	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.860	0.924	15.046	0.330	0.330	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.905	0.963	16.649	0.135	0.135	0.000	0.000	0.000	0.000
15	A	16	PHE	0	-0.006	-0.001	17.745	0.020	0.020	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.012	0.006	17.783	0.012	0.012	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.026	0.014	20.931	0.009	0.009	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.059	-0.038	22.883	0.013	0.013	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.024	-0.014	22.472	0.009	0.009	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.732	-0.830	24.637	-0.077	-0.077	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.006	0.020	27.141	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.000	0.020	29.255	0.005	0.005	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.008	0.008	32.632	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.036	-0.023	35.207	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	GLN	0	0.048	0.022	37.593	0.000	0.000	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.012	0.001	39.517	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	28	THR	0	0.028	0.002	41.920	0.002	0.002	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.034	-0.011	44.275	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.003	-0.002	40.831	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.015	0.015	45.879	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	32	PHE	0	-0.017	-0.016	46.925	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.038	0.022	42.795	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.017	0.020	40.039	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.050	0.004	38.221	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.912	-0.947	37.035	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.037	-0.016	35.645	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.001	-0.008	31.994	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.051	0.008	32.359	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.067	-0.031	31.360	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.042	-0.049	29.017	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.037	0.007	27.355	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.044	0.017	23.688	0.006	0.006	0.000	0.000	0.000	0.000
43	A	44	SER	0	0.000	0.001	24.606	0.006	0.006	0.000	0.000	0.000	0.000
44	A	45	ASN	0	0.040	0.008	19.993	0.009	0.009	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.043	-0.015	21.419	0.010	0.010	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.866	0.932	20.698	-0.063	-0.063	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.918	0.967	24.575	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.022	-0.020	26.582	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.033	-0.014	23.032	0.005	0.005	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.016	-0.002	22.972	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.017	0.001	22.996	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.020	-0.010	22.920	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.039	0.023	24.324	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	55	ASN	0	0.000	-0.005	25.761	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.036	-0.020	26.183	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.036	-0.009	27.484	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.009	-0.003	27.908	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.030	-0.007	28.407	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.006	-0.003	30.040	0.005	0.005	0.000	0.000	0.000	0.000
60	A	61	PRO	0	0.021	0.015	31.280	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.002	0.001	33.669	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.011	-0.030	37.133	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	GLN	0	0.009	0.022	39.466	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.902	-0.952	35.738	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.777	-0.888	31.247	0.013	0.013	0.000	0.000	0.000	0.000
66	A	67	CYS	0	0.022	-0.013	28.317	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.853	0.965	26.214	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.007	0.009	28.709	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.037	-0.036	32.089	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.003	-0.002	25.673	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	72	GLN	0	-0.042	-0.024	28.512	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.906	0.955	30.887	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.933	0.971	31.083	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	75	TRP	0	-0.028	-0.020	26.515	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.005	0.018	30.833	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.042	-0.025	33.704	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.063	-0.023	30.487	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.050	0.017	33.493	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.009	0.012	31.003	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.015	-0.016	27.055	0.003	0.003	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.059	-0.016	26.535	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	83	HIS	0	0.019	-0.004	21.354	0.007	0.007	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.036	-0.017	20.370	0.005	0.005	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.009	-0.003	13.165	0.010	0.010	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.094	-0.062	16.487	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.001	0.009	12.077	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	88	TYR	0	-0.016	-0.031	7.260	0.015	0.015	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.904	-0.935	6.322	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.042	0.009	5.046	0.019	0.019	0.000	0.000	0.000	0.000
90	A	91	HIS	0	-0.013	0.002	4.303	0.570	0.716	0.000	-0.035	-0.111	0.000
91	A	92	LEU	0	0.003	0.009	6.279	-0.278	-0.278	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.007	0.006	8.824	0.122	0.122	0.000	0.000	0.000	0.000
93	A	94	PRO	0	0.012	-0.007	10.998	-0.080	-0.080	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.014	0.006	13.531	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	96	THR	0	-0.054	-0.033	14.598	-0.041	-0.041	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.056	0.046	15.405	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.059	-0.029	14.166	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	99	PHE	0	-0.005	-0.013	8.898	0.067	0.067	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.009	0.013	10.112	-0.085	-0.085	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.016	-0.014	9.149	0.056	0.056	0.000	0.000	0.000	0.000
101	A	102	HIS	1	0.907	0.979	10.063	0.003	0.003	0.000	0.000	0.000	0.000
102	A	103	PHE	0	-0.024	-0.030	11.003	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.018	0.016	13.438	0.034	0.034	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.036	-0.030	16.302	-0.036	-0.036	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.904	0.985	19.080	0.133	0.133	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.009	0.007	22.704	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.935	0.994	25.307	0.082	0.082	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.045	0.004	28.248	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.816	-0.901	31.856	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.008	-0.016	34.689	0.005	0.005	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.147	-0.082	38.027	0.003	0.003	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.044	0.023	40.020	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.822	0.929	39.589	0.036	0.036	0.000	0.000	0.000	0.000
114	A	115	ASN	0	0.041	0.029	38.277	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.836	0.896	29.124	0.038	0.038	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.020	-0.005	36.446	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.034	-0.005	39.371	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.922	-0.960	41.024	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.019	-0.025	42.954	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.009	-0.007	45.217	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	NME	0	-0.001	0.023	47.974	0.000	0.000	0.000	0.000	0.000	0.000
122	A	136	ACE	0	0.031	0.005	40.432	0.000	0.000	0.000	0.000	0.000	0.000
123	A	137	ARG	1	0.952	0.969	38.813	0.034	0.034	0.000	0.000	0.000	0.000
124	A	138	PRO	0	0.005	0.018	34.492	0.003	0.003	0.000	0.000	0.000	0.000
125	A	139	ILE	0	-0.020	-0.011	36.704	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	140	TRP	0	-0.025	-0.015	31.085	0.001	0.001	0.000	0.000	0.000	0.000
127	A	141	GLY	0	0.054	0.029	33.503	0.001	0.001	0.000	0.000	0.000	0.000
128	A	142	SER	0	-0.054	-0.049	32.249	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	143	TRP	0	-0.067	-0.048	25.636	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	144	PHE	0	0.056	0.035	26.767	0.005	0.005	0.000	0.000	0.000	0.000
131	A	145	GLY	0	-0.032	-0.015	23.296	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	146	VAL	0	-0.012	-0.013	20.527	0.010	0.010	0.000	0.000	0.000	0.000
133	A	147	ASP	-1	-0.818	-0.906	18.035	-0.051	-0.051	0.000	0.000	0.000	0.000
134	A	148	VAL	0	-0.046	-0.032	16.806	0.011	0.011	0.000	0.000	0.000	0.000
135	A	149	ASN	0	-0.048	-0.020	14.890	0.004	0.004	0.000	0.000	0.000	0.000
136	A	150	LEU	0	-0.005	-0.003	14.146	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	151	VAL	0	0.018	0.018	13.822	0.030	0.030	0.000	0.000	0.000	0.000
138	A	152	VAL	0	-0.046	-0.029	13.530	-0.029	-0.029	0.000	0.000	0.000	0.000
139	A	153	ASP	-1	-0.765	-0.867	14.187	0.115	0.115	0.000	0.000	0.000	0.000
140	A	154	GLU	-1	-0.904	-0.972	12.321	0.201	0.201	0.000	0.000	0.000	0.000
141	A	155	ASN	0	-0.031	0.002	13.016	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	156	VAL	0	0.067	0.030	11.731	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	157	MET	0	-0.070	-0.034	14.266	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	158	GLN	0	-0.026	-0.024	16.806	0.008	0.008	0.000	0.000	0.000	0.000
145	A	159	ASP	-1	-0.916	-0.961	19.665	-0.074	-0.074	0.000	0.000	0.000	0.000
146	A	160	GLY	0	0.020	0.038	21.627	0.003	0.003	0.000	0.000	0.000	0.000
147	A	161	GLU	-1	-0.921	-0.972	22.017	0.004	0.004	0.000	0.000	0.000	0.000
148	A	162	ILE	0	0.018	0.005	16.524	0.009	0.009	0.000	0.000	0.000	0.000
149	A	163	ILE	0	-0.027	-0.003	17.412	0.016	0.016	0.000	0.000	0.000	0.000
150	A	164	ASN	0	0.019	-0.015	17.529	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	165	SER	0	-0.040	-0.022	18.408	0.000	0.000	0.000	0.000	0.000	0.000
152	A	166	MET	0	0.034	0.022	18.521	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	167	ASP	-1	-0.877	-0.925	19.281	0.039	0.039	0.000	0.000	0.000	0.000
154	A	168	TYR	0	0.012	-0.018	19.740	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	169	ARG	1	0.942	0.953	21.638	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	170	PHE	0	0.030	0.006	22.838	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	171	THR	0	-0.037	-0.026	21.140	0.006	0.006	0.000	0.000	0.000	0.000
158	A	172	TYR	0	-0.024	-0.012	24.471	0.001	0.001	0.000	0.000	0.000	0.000
159	A	173	VAL	0	0.007	0.005	27.207	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	174	PRO	0	-0.008	0.009	30.122	0.002	0.002	0.000	0.000	0.000	0.000
161	A	175	ASN	0	-0.017	-0.027	32.870	0.002	0.002	0.000	0.000	0.000	0.000
162	A	176	ASP	-1	-0.905	-0.924	35.773	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	177	NME	0	0.024	0.023	36.964	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )