FMO DATABASE

FMODB ID: 4362N

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	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	96
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-667993.022672
FMO2-HF: Nuclear repulsion	630831.129988
FMO2-HF: Total energy	-37161.892684
FMO2-MP2: Total energy	-37272.625981

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.
-6.936	1.529	2.478	-4.547	-6.397	-0.021

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 : 0.028 / q_NPA : 0.024

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	-0.008	0.005	3.794	-0.548	1.754	-0.019	-1.242	-1.041	0.005
4	A	12	LEU	0	-0.037	-0.014	6.054	0.122	0.122	0.000	0.000	0.000	0.000
5	A	13	GLN	0	-0.012	-0.004	9.285	0.083	0.083	0.000	0.000	0.000	0.000
6	A	14	LEU	0	-0.001	-0.029	12.347	0.011	0.011	0.000	0.000	0.000	0.000
7	A	15	HIS	0	-0.001	0.008	15.572	0.031	0.031	0.000	0.000	0.000	0.000
8	A	16	PHE	0	0.013	-0.002	18.962	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	17	ALA	0	0.073	0.049	22.558	0.007	0.007	0.000	0.000	0.000	0.000
10	A	18	PHE	0	-0.038	-0.039	24.764	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	19	ASN	0	0.049	0.017	26.894	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	20	GLY	0	-0.003	0.033	28.318	0.009	0.009	0.000	0.000	0.000	0.000
13	A	21	PRO	0	-0.034	-0.038	28.004	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	22	PHE	0	0.056	0.011	25.820	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	23	GLY	0	0.030	0.008	26.389	0.010	0.010	0.000	0.000	0.000	0.000
16	A	24	ASP	-1	-0.913	-0.968	26.609	-0.054	-0.054	0.000	0.000	0.000	0.000
17	A	25	ALA	0	-0.002	0.009	28.454	0.004	0.004	0.000	0.000	0.000	0.000
18	A	26	MET	0	-0.058	-0.012	23.449	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.018	-0.007	23.966	0.000	0.000	0.000	0.000	0.000	0.000
20	A	28	GLU	-1	-0.995	-0.994	25.006	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	29	GLN	0	0.000	0.005	27.466	0.006	0.006	0.000	0.000	0.000	0.000
22	A	30	LEU	0	-0.027	-0.033	22.330	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	31	LYS	1	0.990	1.013	22.343	0.004	0.004	0.000	0.000	0.000	0.000
24	A	32	PRO	0	0.025	0.001	22.290	0.004	0.004	0.000	0.000	0.000	0.000
25	A	33	LEU	0	-0.019	0.002	19.565	0.002	0.002	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.005	0.000	18.031	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.945	-0.977	17.516	0.011	0.011	0.000	0.000	0.000	0.000
28	A	36	SER	0	-0.092	-0.053	18.662	0.012	0.012	0.000	0.000	0.000	0.000
29	A	37	ILE	0	-0.007	-0.010	13.054	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	38	ASN	0	-0.001	-0.006	13.909	0.006	0.006	0.000	0.000	0.000	0.000
31	A	39	GLN	0	-0.062	-0.021	14.729	0.050	0.050	0.000	0.000	0.000	0.000
32	A	40	GLU	-1	-0.900	-0.948	12.725	-0.073	-0.073	0.000	0.000	0.000	0.000
33	A	41	PRO	0	0.008	0.005	12.156	0.048	0.048	0.000	0.000	0.000	0.000
34	A	42	GLY	0	0.042	-0.008	8.383	-0.068	-0.068	0.000	0.000	0.000	0.000
35	A	43	PHE	0	-0.041	-0.005	6.825	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	44	LEU	0	-0.029	-0.001	3.461	-0.015	0.190	0.010	-0.043	-0.173	0.000
37	A	45	TRP	0	0.016	0.006	6.729	-0.057	-0.057	0.000	0.000	0.000	0.000
38	A	46	LYS	1	0.889	0.943	8.835	0.115	0.115	0.000	0.000	0.000	0.000
39	A	47	VAL	0	-0.018	0.013	11.398	0.058	0.058	0.000	0.000	0.000	0.000
40	A	48	TRP	0	0.022	-0.014	13.763	-0.056	-0.056	0.000	0.000	0.000	0.000
41	A	49	THR	0	-0.024	-0.012	16.045	0.016	0.016	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.811	-0.918	18.738	-0.119	-0.119	0.000	0.000	0.000	0.000
43	A	51	SER	0	-0.028	-0.020	22.437	0.007	0.007	0.000	0.000	0.000	0.000
44	A	52	GLU	-1	-0.869	-0.933	25.399	-0.093	-0.093	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.893	0.945	28.523	0.137	0.137	0.000	0.000	0.000	0.000
46	A	54	ASN	0	-0.077	-0.044	26.790	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	55	HIS	0	0.025	0.038	28.494	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	56	GLU	-1	-0.900	-0.956	23.351	-0.224	-0.224	0.000	0.000	0.000	0.000
49	A	57	ALA	0	-0.019	-0.015	21.710	0.011	0.011	0.000	0.000	0.000	0.000
50	A	58	GLY	0	0.021	0.008	18.108	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	59	GLY	0	-0.063	-0.025	14.746	0.042	0.042	0.000	0.000	0.000	0.000
52	A	60	ILE	0	-0.014	0.010	9.368	-0.064	-0.064	0.000	0.000	0.000	0.000
53	A	61	TYR	0	0.027	-0.020	8.775	0.140	0.140	0.000	0.000	0.000	0.000
54	A	62	LEU	0	0.010	0.034	2.688	-0.893	-0.460	0.681	-0.262	-0.852	0.001
55	A	63	PHE	0	0.013	-0.015	3.973	0.345	0.518	-0.001	-0.033	-0.141	0.000
56	A	64	THR	0	-0.002	0.012	2.667	-2.862	-0.999	0.786	-1.211	-1.439	-0.014
57	A	65	ASP	-1	-0.851	-0.920	2.698	-0.290	1.463	0.715	-1.196	-1.272	-0.014
58	A	66	GLU	-1	-0.848	-0.936	4.437	-1.325	-1.290	-0.001	-0.006	-0.027	0.000
59	A	67	LYS	1	0.941	0.974	6.919	0.186	0.186	0.000	0.000	0.000	0.000
60	A	68	SER	0	-0.043	-0.044	7.571	0.036	0.036	0.000	0.000	0.000	0.000
61	A	69	ALA	0	-0.005	0.006	7.156	0.043	0.043	0.000	0.000	0.000	0.000
62	A	70	LEU	0	0.001	-0.007	9.149	0.091	0.091	0.000	0.000	0.000	0.000
63	A	71	ALA	0	0.009	0.017	12.109	0.068	0.068	0.000	0.000	0.000	0.000
64	A	72	TYR	0	0.028	0.014	11.883	0.073	0.073	0.000	0.000	0.000	0.000
65	A	73	LEU	0	0.015	0.004	13.227	0.034	0.034	0.000	0.000	0.000	0.000
66	A	74	GLU	-1	-0.930	-0.950	14.754	-0.183	-0.183	0.000	0.000	0.000	0.000
67	A	75	LYS	1	0.874	0.950	16.624	0.165	0.165	0.000	0.000	0.000	0.000
68	A	76	HIS	0	0.000	-0.017	16.464	0.043	0.043	0.000	0.000	0.000	0.000
69	A	77	THR	0	0.035	0.016	18.184	0.010	0.010	0.000	0.000	0.000	0.000
70	A	78	ALA	0	-0.019	-0.008	20.292	0.018	0.018	0.000	0.000	0.000	0.000
71	A	79	ARG	1	0.875	0.937	17.608	0.150	0.150	0.000	0.000	0.000	0.000
72	A	80	LEU	0	0.010	-0.006	19.587	0.014	0.014	0.000	0.000	0.000	0.000
73	A	81	LYS	1	0.983	1.013	23.268	0.169	0.169	0.000	0.000	0.000	0.000
74	A	82	ASN	0	-0.087	-0.039	26.167	0.010	0.010	0.000	0.000	0.000	0.000
75	A	83	LEU	0	-0.078	-0.034	23.741	0.009	0.009	0.000	0.000	0.000	0.000
76	A	84	GLY	0	-0.008	-0.003	27.647	0.000	0.000	0.000	0.000	0.000	0.000
77	A	85	VAL	0	-0.032	-0.003	23.215	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	86	GLU	-1	-0.981	-1.003	26.184	-0.129	-0.129	0.000	0.000	0.000	0.000
79	A	87	GLU	-1	-0.931	-0.956	24.872	-0.197	-0.197	0.000	0.000	0.000	0.000
80	A	88	VAL	0	-0.027	-0.020	18.426	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	89	VAL	0	-0.024	0.006	19.003	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	90	ALA	0	0.004	-0.016	14.774	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	91	LYS	1	0.856	0.937	13.791	0.631	0.631	0.000	0.000	0.000	0.000
84	A	92	VAL	0	0.048	0.023	8.790	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.037	-0.020	8.509	0.316	0.316	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.846	-0.905	4.588	-4.081	-3.964	-0.001	-0.031	-0.084	0.000
87	A	95	VAL	0	-0.008	-0.012	2.619	0.397	1.564	0.309	-0.436	-1.040	0.001
88	A	96	ASN	0	-0.020	-0.014	3.954	-0.183	0.012	0.000	-0.072	-0.122	0.000
89	A	97	GLU	-1	-0.871	-0.939	4.467	0.833	1.055	-0.001	-0.015	-0.206	0.000
90	A	98	PRO	0	0.004	0.001	6.169	0.104	0.104	0.000	0.000	0.000	0.000
91	A	99	LEU	0	-0.006	-0.012	9.796	0.037	0.037	0.000	0.000	0.000	0.000
92	A	100	SER	0	-0.020	-0.020	7.175	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	101	GLN	0	-0.026	-0.021	8.979	0.123	0.123	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.072	-0.017	10.714	0.027	0.027	0.000	0.000	0.000	0.000
95	A	103	ASN	0	-0.072	-0.024	12.646	0.050	0.050	0.000	0.000	0.000	0.000
96	A	104	GLN	0	0.016	0.014	7.857	-0.157	-0.157	0.000	0.000	0.000	0.000

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