FMO DATABASE

FMODB ID: J3179

Calculation Name: 1Q1H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q1H

Chain ID: A

ChEMBL ID:

UniProt ID: Q980M5

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	88
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-636739.246182
FMO2-HF: Nuclear repulsion	600877.99451
FMO2-HF: Total energy	-35861.251672
FMO2-MP2: Total energy	-35966.816062

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:1:MET)

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

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.
-11.751	-3.98	6.593	-4.785	-9.577	-0.024

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.008

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

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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	3	ASN	0	0.042	0.023	3.733	-1.586	-0.003	0.000	-0.648	-0.935	0.000
4	A	4	ALA	0	-0.021	-0.009	2.146	0.407	-0.009	3.469	-1.061	-1.993	0.005
5	A	5	GLU	-1	-0.823	-0.890	3.495	2.307	3.009	0.008	-0.122	-0.588	0.000
6	A	6	ASP	-1	-0.877	-0.940	4.858	-0.043	0.040	-0.001	-0.007	-0.075	0.000
7	A	7	LEU	0	-0.060	-0.029	7.036	0.040	0.040	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.012	0.004	6.654	0.035	0.035	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.040	0.016	8.632	0.065	0.065	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.050	-0.024	10.922	0.085	0.085	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.026	-0.022	10.007	0.032	0.032	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.033	0.027	12.851	0.036	0.036	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.836	0.885	14.708	0.088	0.088	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.102	-0.042	16.470	0.018	0.018	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.032	-0.012	15.926	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.047	-0.012	17.234	0.023	0.023	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.028	0.022	20.253	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.743	-0.883	18.600	-0.049	-0.049	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.927	-0.954	19.764	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.038	-0.031	17.167	0.019	0.019	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.002	0.001	14.417	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.906	-0.941	15.303	0.138	0.138	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.049	-0.039	16.383	0.045	0.045	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.020	-0.011	10.528	0.018	0.018	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.751	0.838	8.885	-0.756	-0.756	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.046	0.023	11.945	0.109	0.109	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.009	-0.015	11.240	0.037	0.037	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.047	-0.020	6.131	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.836	-0.894	8.716	1.011	1.011	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.784	0.877	11.199	-0.187	-0.187	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.030	0.028	8.241	0.022	0.022	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.098	-0.066	9.155	-0.153	-0.153	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.867	-0.912	11.312	-0.086	-0.086	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.003	0.025	13.610	0.066	0.066	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.039	0.024	16.502	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.764	-0.883	19.739	0.019	0.019	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.925	-0.981	21.541	0.051	0.051	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.827	-0.894	18.750	0.180	0.180	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.014	0.003	16.398	0.015	0.015	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.021	0.000	19.942	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.070	-0.042	23.688	0.016	0.016	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.037	-0.039	19.149	0.024	0.024	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.029	0.025	18.908	0.023	0.023	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.075	-0.024	22.308	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.035	0.029	21.895	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.924	0.948	26.388	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.100	0.042	25.034	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.014	-0.005	25.310	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.919	-0.951	25.559	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.066	0.040	20.438	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.837	0.896	21.308	0.014	0.014	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.936	0.972	22.340	0.026	0.026	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.887	0.951	20.002	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.002	0.007	16.556	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.045	-0.040	18.130	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.012	0.011	20.251	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.009	0.002	13.857	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.935	-0.962	15.415	-0.270	-0.270	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.946	-0.955	17.000	-0.263	-0.263	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.059	-0.045	16.698	-0.050	-0.050	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.004	0.019	14.122	-0.059	-0.059	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.008	-0.007	10.792	-0.138	-0.138	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.029	-0.013	10.755	0.028	0.028	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.001	-0.014	12.341	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.051	-0.034	14.261	0.057	0.057	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.864	0.924	16.244	0.055	0.055	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.890	0.959	18.732	0.133	0.133	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.042	-0.016	21.244	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.954	0.954	23.723	0.068	0.068	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.794	-0.887	24.038	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.884	0.941	27.249	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.862	-0.934	30.862	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.031	-0.016	29.313	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.039	-0.007	31.565	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	TRP	0	-0.009	-0.008	29.830	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.074	-0.026	26.712	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.062	0.032	22.178	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.001	-0.008	20.908	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.009	-0.003	17.091	0.020	0.020	0.000	0.000	0.000	0.000
80	A	80	TRP	0	-0.005	-0.015	15.281	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.914	0.941	6.484	1.010	1.010	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.055	0.040	7.370	-0.087	-0.087	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.025	-0.008	7.462	-0.096	-0.096	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.040	0.016	2.540	-1.488	-0.571	1.384	-0.367	-1.933	0.001
85	A	85	ASP	-1	-0.822	-0.908	2.969	-6.942	-5.274	0.217	-0.779	-1.106	-0.007
86	A	86	GLN	0	-0.058	-0.019	4.151	0.019	0.082	0.000	0.010	-0.073	0.000
87	A	87	ILE	0	-0.003	0.025	4.593	0.209	0.286	-0.001	-0.002	-0.073	0.000
88	A	88	ASN	0	-0.112	-0.076	2.557	-5.712	-2.618	1.517	-1.809	-2.801	-0.023

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