FMO DATABASE

FMODB ID: YY152

Calculation Name: 2HIQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HIQ

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACX3

Base Structure: X-ray

Registration Date: 2023-03-13

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	96
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-668526.900201
FMO2-HF: Nuclear repulsion	631364.275192
FMO2-HF: Total energy	-37162.625009
FMO2-MP2: Total energy	-37273.309767

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:9:ALA)

Summations of interaction energy for fragment #1(A:9:ALA)

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.
-6.648	0.773	2.827	-4.292	-5.957	-0.024

Interaction energy analysis for fragmet #1(A:9:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.021

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	11	LEU	0	-0.007	0.010	3.871	0.094	1.859	-0.012	-0.919	-0.834	0.003
4	A	12	LEU	0	-0.023	-0.013	6.238	0.065	0.065	0.000	0.000	0.000	0.000
5	A	13	GLN	0	-0.024	-0.014	9.465	0.074	0.074	0.000	0.000	0.000	0.000
6	A	14	LEU	0	0.011	-0.005	12.673	0.005	0.005	0.000	0.000	0.000	0.000
7	A	15	HIS	0	-0.013	-0.004	16.099	0.034	0.034	0.000	0.000	0.000	0.000
8	A	16	PHE	0	0.041	0.011	19.305	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	17	ALA	0	0.039	0.029	22.980	0.009	0.009	0.000	0.000	0.000	0.000
10	A	18	PHE	0	-0.018	-0.031	25.293	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	19	ASN	0	-0.018	-0.028	27.413	0.000	0.000	0.000	0.000	0.000	0.000
12	A	20	GLY	0	0.019	0.040	29.157	0.008	0.008	0.000	0.000	0.000	0.000
13	A	21	PRO	0	-0.042	-0.032	28.405	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	22	PHE	0	0.022	-0.006	26.427	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	23	GLY	0	0.042	0.016	26.607	0.009	0.009	0.000	0.000	0.000	0.000
16	A	24	ASP	-1	-0.930	-0.973	26.634	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	25	ALA	0	0.025	0.018	28.428	0.004	0.004	0.000	0.000	0.000	0.000
18	A	26	MET	0	-0.052	-0.008	23.299	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.021	-0.017	23.929	0.000	0.000	0.000	0.000	0.000	0.000
20	A	28	GLU	-1	-0.980	-0.991	24.977	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	29	GLN	0	-0.045	-0.026	27.425	0.003	0.003	0.000	0.000	0.000	0.000
22	A	30	LEU	0	-0.011	-0.012	22.328	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	31	LYS	1	0.871	0.942	22.254	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	32	PRO	0	0.017	-0.003	22.237	0.006	0.006	0.000	0.000	0.000	0.000
25	A	33	LEU	0	-0.001	0.016	19.824	0.002	0.002	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.011	0.005	17.976	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.833	-0.911	17.532	0.034	0.034	0.000	0.000	0.000	0.000
28	A	36	SER	0	-0.079	-0.051	18.978	0.012	0.012	0.000	0.000	0.000	0.000
29	A	37	ILE	0	-0.007	-0.013	13.520	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	38	ASN	0	-0.021	-0.012	14.109	0.003	0.003	0.000	0.000	0.000	0.000
31	A	39	GLN	0	-0.044	-0.013	15.159	0.051	0.051	0.000	0.000	0.000	0.000
32	A	40	GLU	-1	-0.799	-0.868	12.868	-0.125	-0.125	0.000	0.000	0.000	0.000
33	A	41	PRO	0	0.003	-0.005	12.223	0.047	0.047	0.000	0.000	0.000	0.000
34	A	42	GLY	0	0.036	0.006	8.458	-0.085	-0.085	0.000	0.000	0.000	0.000
35	A	43	PHE	0	-0.036	-0.007	6.793	0.026	0.026	0.000	0.000	0.000	0.000
36	A	44	LEU	0	-0.030	-0.010	3.246	-0.005	0.269	0.028	-0.065	-0.237	0.000
37	A	45	TRP	0	0.015	0.008	7.030	-0.068	-0.068	0.000	0.000	0.000	0.000
38	A	46	LYS	1	0.836	0.924	8.892	0.053	0.053	0.000	0.000	0.000	0.000
39	A	47	VAL	0	-0.002	0.025	11.531	0.060	0.060	0.000	0.000	0.000	0.000
40	A	48	TRP	0	0.071	0.005	14.029	-0.061	-0.061	0.000	0.000	0.000	0.000
41	A	49	THR	0	-0.026	-0.019	16.634	0.006	0.006	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.798	-0.898	19.245	-0.100	-0.100	0.000	0.000	0.000	0.000
43	A	51	SER	0	-0.066	-0.053	22.976	0.008	0.008	0.000	0.000	0.000	0.000
44	A	52	GLU	-1	-0.860	-0.923	25.903	-0.081	-0.081	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.877	0.941	28.115	0.132	0.132	0.000	0.000	0.000	0.000
46	A	54	ASN	0	-0.078	-0.051	26.797	0.015	0.015	0.000	0.000	0.000	0.000
47	A	55	HIS	0	-0.007	0.021	29.230	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	56	GLU	-1	-0.805	-0.873	23.774	-0.193	-0.193	0.000	0.000	0.000	0.000
49	A	57	ALA	0	0.000	-0.013	22.375	0.013	0.013	0.000	0.000	0.000	0.000
50	A	58	GLY	0	0.019	0.000	18.621	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	59	GLY	0	-0.016	0.000	15.162	0.041	0.041	0.000	0.000	0.000	0.000
52	A	60	ILE	0	-0.040	-0.013	9.935	-0.070	-0.070	0.000	0.000	0.000	0.000
53	A	61	TYR	0	0.017	-0.020	8.978	0.136	0.136	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.001	0.011	2.426	-0.829	-0.613	1.068	-0.356	-0.928	0.001
55	A	63	PHE	0	0.025	0.003	4.152	0.394	0.545	-0.001	-0.027	-0.123	0.000
56	A	64	THR	0	0.011	-0.006	2.687	-3.110	-1.119	0.895	-1.339	-1.547	-0.014
57	A	65	ASP	-1	-0.825	-0.884	2.737	-1.098	0.503	0.734	-1.164	-1.171	-0.014
58	A	66	GLU	-1	-0.846	-0.933	4.317	-1.064	-1.006	-0.001	-0.008	-0.049	0.000
59	A	67	LYS	1	0.959	0.988	7.157	0.379	0.379	0.000	0.000	0.000	0.000
60	A	68	SER	0	-0.070	-0.075	7.422	0.109	0.109	0.000	0.000	0.000	0.000
61	A	69	ALA	0	0.006	0.015	7.318	0.082	0.082	0.000	0.000	0.000	0.000
62	A	70	LEU	0	-0.002	-0.005	9.199	0.128	0.128	0.000	0.000	0.000	0.000
63	A	71	ALA	0	0.000	0.001	12.224	0.079	0.079	0.000	0.000	0.000	0.000
64	A	72	TYR	0	-0.042	-0.020	11.841	0.081	0.081	0.000	0.000	0.000	0.000
65	A	73	LEU	0	0.028	0.005	13.322	0.046	0.046	0.000	0.000	0.000	0.000
66	A	74	GLU	-1	-0.941	-0.949	15.013	-0.199	-0.199	0.000	0.000	0.000	0.000
67	A	75	LYS	1	0.864	0.916	15.867	0.186	0.186	0.000	0.000	0.000	0.000
68	A	76	HIS	0	0.020	0.031	16.522	0.044	0.044	0.000	0.000	0.000	0.000
69	A	77	THR	0	0.020	-0.006	18.502	0.011	0.011	0.000	0.000	0.000	0.000
70	A	78	ALA	0	-0.015	-0.006	20.602	0.019	0.019	0.000	0.000	0.000	0.000
71	A	79	ARG	1	0.792	0.885	16.917	0.155	0.155	0.000	0.000	0.000	0.000
72	A	80	LEU	0	0.043	0.013	20.065	0.016	0.016	0.000	0.000	0.000	0.000
73	A	81	LYS	1	0.874	0.963	23.517	0.167	0.167	0.000	0.000	0.000	0.000
74	A	82	ASN	0	-0.113	-0.053	25.782	0.016	0.016	0.000	0.000	0.000	0.000
75	A	83	LEU	0	-0.043	-0.017	24.339	0.010	0.010	0.000	0.000	0.000	0.000
76	A	84	GLY	0	0.004	0.007	28.049	0.000	0.000	0.000	0.000	0.000	0.000
77	A	85	VAL	0	-0.022	-0.005	23.452	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	86	GLU	-1	-0.893	-0.956	26.284	-0.139	-0.139	0.000	0.000	0.000	0.000
79	A	87	GLU	-1	-0.937	-0.969	25.185	-0.214	-0.214	0.000	0.000	0.000	0.000
80	A	88	VAL	0	-0.036	-0.028	18.935	0.003	0.003	0.000	0.000	0.000	0.000
81	A	89	VAL	0	-0.025	0.005	19.624	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	90	ALA	0	0.021	0.009	15.590	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	91	LYS	1	0.852	0.927	14.198	0.636	0.636	0.000	0.000	0.000	0.000
84	A	92	VAL	0	0.039	0.018	8.937	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.033	-0.019	8.672	0.328	0.328	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.829	-0.899	4.887	-4.396	-4.396	0.000	0.000	0.000	0.000
87	A	95	VAL	0	-0.016	-0.010	2.878	0.581	1.623	0.118	-0.356	-0.804	0.000
88	A	96	ASN	0	0.013	0.005	4.096	-0.054	0.102	-0.001	-0.048	-0.108	0.000
89	A	97	GLU	-1	-0.793	-0.877	4.207	0.990	1.157	-0.001	-0.010	-0.156	0.000
90	A	98	PRO	0	-0.020	-0.015	6.131	0.143	0.143	0.000	0.000	0.000	0.000
91	A	99	LEU	0	0.002	-0.004	9.765	0.041	0.041	0.000	0.000	0.000	0.000
92	A	100	SER	0	0.007	-0.004	7.117	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	101	GLN	0	-0.098	-0.056	7.950	-0.089	-0.089	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.055	-0.020	10.565	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	103	ASN	0	-0.090	-0.045	12.420	0.000	0.000	0.000	0.000	0.000	0.000
96	A	104	GLN	0	-0.039	-0.013	7.581	-0.028	-0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ALA)