FMO DATABASE

FMODB ID: Z67MN

Calculation Name: 1QUQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QUQ

Chain ID: B

ChEMBL ID:

UniProt ID: P15927

Base Structure: X-ray

Registration Date: 2023-06-22

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	114
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-904430.353631
FMO2-HF: Nuclear repulsion	858915.2139
FMO2-HF: Total energy	-45515.139731
FMO2-MP2: Total energy	-45644.781535

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(B:3:ASP)

Summations of interaction energy for fragment #1(B:3:ASP)

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.
-5.368	2.608	10.905	-8.832	-10.048	0.069

Interaction energy analysis for fragmet #1(B:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.861 / q_NPA : -0.961

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	B	5	MET	0	-0.022	-0.018	2.549	-28.623	-22.121	3.839	-4.635	-5.705	0.046
4	B	6	ASP	-1	-0.885	-0.933	5.064	37.266	37.531	-0.001	-0.020	-0.244	0.000
5	B	7	LEU	0	-0.042	-0.017	7.580	-5.015	-5.015	0.000	0.000	0.000	0.000
6	B	8	PRO	0	-0.010	0.013	9.285	2.148	2.148	0.000	0.000	0.000	0.000
7	B	9	ARG	1	0.878	0.934	6.126	-40.962	-40.962	0.000	0.000	0.000	0.000
8	B	10	SER	0	0.022	0.009	10.537	-1.645	-1.645	0.000	0.000	0.000	0.000
9	B	11	ARG	1	0.828	0.901	13.292	-21.882	-21.882	0.000	0.000	0.000	0.000
10	B	12	ILE	0	-0.030	-0.010	14.817	-1.387	-1.387	0.000	0.000	0.000	0.000
11	B	13	ASN	0	0.050	0.010	17.396	0.317	0.317	0.000	0.000	0.000	0.000
12	B	14	ALA	0	0.066	0.024	19.459	0.164	0.164	0.000	0.000	0.000	0.000
13	B	15	GLY	0	-0.052	-0.026	20.713	0.008	0.008	0.000	0.000	0.000	0.000
14	B	16	MET	0	-0.013	0.008	19.311	-0.065	-0.065	0.000	0.000	0.000	0.000
15	B	17	LEU	0	-0.003	0.005	16.027	0.493	0.493	0.000	0.000	0.000	0.000
16	B	18	ALA	0	0.010	-0.002	18.286	0.378	0.378	0.000	0.000	0.000	0.000
17	B	19	GLN	0	-0.058	-0.030	20.476	-0.170	-0.170	0.000	0.000	0.000	0.000
18	B	20	PHE	0	-0.021	-0.018	15.185	0.122	0.122	0.000	0.000	0.000	0.000
19	B	21	ILE	0	-0.014	-0.006	15.188	1.288	1.288	0.000	0.000	0.000	0.000
20	B	22	ASP	-1	-0.836	-0.913	12.312	20.779	20.779	0.000	0.000	0.000	0.000
21	B	23	LYS	1	0.859	0.936	12.166	-16.321	-16.321	0.000	0.000	0.000	0.000
22	B	24	PRO	0	0.021	-0.001	7.645	0.590	0.590	0.000	0.000	0.000	0.000
23	B	25	VAL	0	-0.063	-0.030	9.319	-2.499	-2.499	0.000	0.000	0.000	0.000
24	B	26	CYS	0	-0.029	-0.015	9.417	2.586	2.586	0.000	0.000	0.000	0.000
25	B	27	PHE	0	0.019	-0.012	11.430	-2.491	-2.491	0.000	0.000	0.000	0.000
26	B	28	VAL	0	0.026	0.023	13.681	1.081	1.081	0.000	0.000	0.000	0.000
27	B	29	GLY	0	0.004	-0.008	15.988	-1.059	-1.059	0.000	0.000	0.000	0.000
28	B	30	ARG	1	0.934	0.975	18.452	-12.719	-12.719	0.000	0.000	0.000	0.000
29	B	31	LEU	0	-0.013	0.008	18.431	-0.128	-0.128	0.000	0.000	0.000	0.000
30	B	32	GLU	-1	-0.861	-0.884	20.646	11.785	11.785	0.000	0.000	0.000	0.000
31	B	33	LYS	1	0.831	0.883	22.132	-13.288	-13.288	0.000	0.000	0.000	0.000
32	B	34	ILE	0	0.064	0.042	19.530	0.816	0.816	0.000	0.000	0.000	0.000
33	B	35	HIS	0	-0.002	0.020	19.765	-0.537	-0.537	0.000	0.000	0.000	0.000
34	B	36	PRO	0	0.018	-0.005	21.283	0.409	0.409	0.000	0.000	0.000	0.000
35	B	37	THR	0	-0.012	-0.026	19.585	0.146	0.146	0.000	0.000	0.000	0.000
36	B	38	GLY	0	0.047	0.032	18.722	0.216	0.216	0.000	0.000	0.000	0.000
37	B	39	LYS	1	0.866	0.925	13.313	-18.884	-18.884	0.000	0.000	0.000	0.000
38	B	40	MET	0	-0.044	-0.005	14.721	0.563	0.563	0.000	0.000	0.000	0.000
39	B	41	PHE	0	0.067	0.023	13.079	-0.928	-0.928	0.000	0.000	0.000	0.000
40	B	42	ILE	0	-0.032	-0.012	17.344	0.635	0.635	0.000	0.000	0.000	0.000
41	B	43	LEU	0	0.007	0.027	14.961	-0.201	-0.201	0.000	0.000	0.000	0.000
42	B	44	SER	0	-0.041	-0.049	19.269	0.017	0.017	0.000	0.000	0.000	0.000
43	B	45	ASP	-1	-0.711	-0.887	20.540	14.241	14.241	0.000	0.000	0.000	0.000
44	B	46	GLY	0	-0.020	-0.028	21.739	-0.552	-0.552	0.000	0.000	0.000	0.000
45	B	47	GLU	-1	-0.876	-0.914	24.331	11.553	11.553	0.000	0.000	0.000	0.000
46	B	48	GLY	0	0.000	0.004	25.961	-0.393	-0.393	0.000	0.000	0.000	0.000
47	B	49	LYS	1	0.843	0.924	24.083	-12.621	-12.621	0.000	0.000	0.000	0.000
48	B	50	ASN	0	-0.030	-0.015	22.032	0.602	0.602	0.000	0.000	0.000	0.000
49	B	51	GLY	0	0.050	0.041	18.245	-0.208	-0.208	0.000	0.000	0.000	0.000
50	B	52	THR	0	-0.035	-0.025	17.082	-0.168	-0.168	0.000	0.000	0.000	0.000
51	B	53	ILE	0	0.016	0.014	11.996	0.818	0.818	0.000	0.000	0.000	0.000
52	B	54	GLU	-1	-0.788	-0.852	12.596	17.820	17.820	0.000	0.000	0.000	0.000
53	B	55	LEU	0	0.027	0.010	10.288	2.658	2.658	0.000	0.000	0.000	0.000
54	B	56	MET	0	0.024	0.011	6.744	-2.124	-2.124	0.000	0.000	0.000	0.000
55	B	57	GLU	-1	-0.910	-0.948	9.669	21.200	21.200	0.000	0.000	0.000	0.000
56	B	58	PRO	0	-0.078	-0.048	11.906	0.537	0.537	0.000	0.000	0.000	0.000
57	B	59	LEU	0	-0.017	0.000	13.964	0.689	0.689	0.000	0.000	0.000	0.000
58	B	60	ASP	-1	-0.900	-0.948	15.928	17.899	17.899	0.000	0.000	0.000	0.000
59	B	61	GLU	-1	-0.959	-0.962	14.888	19.569	19.569	0.000	0.000	0.000	0.000
60	B	62	GLU	-1	-0.976	-0.994	18.217	13.680	13.680	0.000	0.000	0.000	0.000
61	B	63	ILE	0	-0.007	0.007	15.201	-0.053	-0.053	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.023	-0.031	18.652	-0.972	-0.972	0.000	0.000	0.000	0.000
63	B	65	GLY	0	0.023	0.019	19.875	0.376	0.376	0.000	0.000	0.000	0.000
64	B	66	ILE	0	-0.035	-0.026	17.649	0.220	0.220	0.000	0.000	0.000	0.000
65	B	67	VAL	0	0.029	0.012	13.337	0.597	0.597	0.000	0.000	0.000	0.000
66	B	68	GLU	-1	-0.812	-0.897	10.777	24.550	24.550	0.000	0.000	0.000	0.000
67	B	69	VAL	0	0.009	-0.005	9.687	2.629	2.629	0.000	0.000	0.000	0.000
68	B	70	VAL	0	0.029	0.013	5.298	-2.417	-2.417	0.000	0.000	0.000	0.000
69	B	71	GLY	0	0.037	0.011	6.085	3.953	3.953	0.000	0.000	0.000	0.000
70	B	72	ARG	1	0.851	0.941	7.092	-29.643	-29.643	0.000	0.000	0.000	0.000
71	B	73	VAL	0	-0.031	0.007	9.250	-0.971	-0.971	0.000	0.000	0.000	0.000
72	B	74	THR	0	0.035	0.016	12.171	-0.858	-0.858	0.000	0.000	0.000	0.000
73	B	75	ALA	0	0.025	-0.011	14.137	-0.654	-0.654	0.000	0.000	0.000	0.000
74	B	76	LYS	1	0.800	0.885	16.518	-17.940	-17.940	0.000	0.000	0.000	0.000
75	B	77	ALA	0	-0.012	-0.003	17.751	-0.407	-0.407	0.000	0.000	0.000	0.000
76	B	78	THR	0	-0.044	-0.027	15.643	-0.123	-0.123	0.000	0.000	0.000	0.000
77	B	79	ILE	0	-0.003	-0.015	10.266	0.309	0.309	0.000	0.000	0.000	0.000
78	B	80	LEU	0	-0.018	-0.004	7.297	-0.784	-0.784	0.000	0.000	0.000	0.000
79	B	81	CYS	0	-0.081	-0.033	7.889	3.765	3.765	0.000	0.000	0.000	0.000
80	B	82	THR	0	-0.042	-0.012	2.168	-9.338	-8.774	7.064	-3.952	-3.677	0.022
81	B	83	SER	0	0.030	-0.006	3.724	0.108	0.775	0.004	-0.225	-0.446	0.001
82	B	84	TYR	0	-0.052	-0.039	5.706	-2.577	-2.599	-0.001	0.000	0.024	0.000
83	B	85	VAL	0	0.030	0.026	8.976	-0.012	-0.012	0.000	0.000	0.000	0.000
84	B	86	GLN	0	0.067	0.041	11.413	-0.663	-0.663	0.000	0.000	0.000	0.000
85	B	87	PHE	0	-0.070	-0.033	14.041	-0.283	-0.283	0.000	0.000	0.000	0.000
86	B	88	LYS	1	0.967	0.984	17.278	-16.759	-16.759	0.000	0.000	0.000	0.000
87	B	89	GLU	-1	-0.858	-0.946	20.192	13.788	13.788	0.000	0.000	0.000	0.000
88	B	90	ASP	-1	-0.832	-0.903	23.743	11.442	11.442	0.000	0.000	0.000	0.000
89	B	91	SER	0	-0.098	-0.050	26.781	-0.249	-0.249	0.000	0.000	0.000	0.000
90	B	92	HIS	1	0.854	0.918	27.620	-11.245	-11.245	0.000	0.000	0.000	0.000
91	B	93	PRO	0	0.050	0.042	26.313	0.395	0.395	0.000	0.000	0.000	0.000
92	B	94	PHE	0	-0.011	-0.026	20.102	-0.010	-0.010	0.000	0.000	0.000	0.000
93	B	95	ASP	-1	-0.839	-0.922	24.182	11.527	11.527	0.000	0.000	0.000	0.000
94	B	96	LEU	0	-0.036	-0.030	20.273	0.287	0.287	0.000	0.000	0.000	0.000
95	B	97	GLY	0	0.023	0.018	23.872	0.238	0.238	0.000	0.000	0.000	0.000
96	B	98	LEU	0	0.032	0.000	26.227	0.070	0.070	0.000	0.000	0.000	0.000
97	B	99	TYR	0	0.020	0.026	16.775	0.574	0.574	0.000	0.000	0.000	0.000
98	B	100	ASN	0	-0.012	-0.022	22.215	0.837	0.837	0.000	0.000	0.000	0.000
99	B	101	GLU	-1	-0.866	-0.920	23.564	10.973	10.973	0.000	0.000	0.000	0.000
100	B	102	ALA	0	0.008	0.009	22.360	-0.132	-0.132	0.000	0.000	0.000	0.000
101	B	103	VAL	0	-0.037	-0.011	19.009	0.330	0.330	0.000	0.000	0.000	0.000
102	B	104	LYS	1	0.858	0.910	21.639	-11.371	-11.371	0.000	0.000	0.000	0.000
103	B	105	ILE	0	0.044	0.031	24.776	-0.180	-0.180	0.000	0.000	0.000	0.000
104	B	106	ILE	0	-0.054	-0.030	18.902	-0.064	-0.064	0.000	0.000	0.000	0.000
105	B	107	HIS	1	0.793	0.874	18.373	-15.722	-15.722	0.000	0.000	0.000	0.000
106	B	108	ASP	-1	-0.875	-0.908	23.267	11.164	11.164	0.000	0.000	0.000	0.000
107	B	109	PHE	0	-0.112	-0.062	25.726	-0.549	-0.549	0.000	0.000	0.000	0.000
108	B	110	PRO	0	0.050	0.035	22.943	0.363	0.363	0.000	0.000	0.000	0.000
109	B	111	GLN	0	-0.021	-0.017	23.322	0.616	0.616	0.000	0.000	0.000	0.000
110	B	112	PHE	0	-0.057	-0.042	25.671	-0.244	-0.244	0.000	0.000	0.000	0.000
111	B	113	TYR	0	0.001	0.004	17.638	0.565	0.565	0.000	0.000	0.000	0.000
112	B	114	PRO	0	0.004	0.016	20.319	0.464	0.464	0.000	0.000	0.000	0.000
113	B	115	LEU	0	-0.004	0.013	14.086	0.945	0.945	0.000	0.000	0.000	0.000
114	B	116	GLY	0	-0.021	-0.015	15.924	-0.436	-0.436	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ASP)