FMO DATABASE

FMODB ID: 4973N

Calculation Name: 1HIA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HIA

Chain ID: A

ChEMBL ID:

UniProt ID: P80302

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	79
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-485793.639783
FMO2-HF: Nuclear repulsion	453739.409304
FMO2-HF: Total energy	-32054.230479
FMO2-MP2: Total energy	-32147.386957

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:16:ILE)

Summations of interaction energy for fragment #1(A:16:ILE)

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.
-1.243	1.295	0.702	-1.088	-2.152	0.001

Interaction energy analysis for fragmet #1(A:16:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.013

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	18	GLY	0	0.002	0.002	3.360	-1.707	0.279	0.055	-0.906	-1.135	0.000
4	A	19	GLY	0	0.006	0.020	2.517	-0.301	0.481	0.644	-0.563	-0.863	0.001
5	A	20	ARG	1	0.919	0.946	3.341	1.041	0.811	0.003	0.381	-0.154	0.000
6	A	21	GLU	-1	-0.806	-0.878	5.600	-0.776	-0.776	0.000	0.000	0.000	0.000
7	A	22	CYS	0	0.021	0.016	6.079	0.068	0.068	0.000	0.000	0.000	0.000
8	A	23	GLU	-1	-0.843	-0.922	8.453	-0.449	-0.449	0.000	0.000	0.000	0.000
9	A	24	LYS	1	0.821	0.885	11.660	0.557	0.557	0.000	0.000	0.000	0.000
10	A	25	ASN	0	-0.011	-0.003	13.546	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	26	SER	0	-0.042	-0.026	10.955	0.016	0.016	0.000	0.000	0.000	0.000
12	A	27	HIS	1	0.886	0.946	9.105	0.581	0.581	0.000	0.000	0.000	0.000
13	A	28	PRO	0	-0.005	-0.006	11.106	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	29	TRP	0	0.048	0.022	8.281	0.021	0.021	0.000	0.000	0.000	0.000
15	A	30	GLN	0	-0.061	-0.024	7.157	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	31	VAL	0	-0.020	0.000	10.825	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	32	ALA	0	-0.009	0.003	10.499	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	33	ILE	0	-0.003	-0.002	11.932	0.018	0.018	0.000	0.000	0.000	0.000
19	A	34	TYR	0	0.045	0.004	13.457	0.016	0.016	0.000	0.000	0.000	0.000
20	A	35	HIS	0	-0.046	-0.024	15.824	0.013	0.013	0.000	0.000	0.000	0.000
21	A	36	TYR	0	0.009	-0.022	18.327	0.005	0.005	0.000	0.000	0.000	0.000
22	A	38	SER	0	-0.089	-0.038	19.219	0.014	0.014	0.000	0.000	0.000	0.000
23	A	39	SER	0	0.011	0.022	14.372	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	40	PHE	0	-0.038	-0.016	7.834	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	41	GLN	0	-0.019	-0.006	12.041	0.061	0.061	0.000	0.000	0.000	0.000
26	A	42	CYS	0	-0.099	-0.045	9.745	0.181	0.181	0.000	0.000	0.000	0.000
27	A	43	GLY	0	0.063	0.044	7.920	-0.103	-0.103	0.000	0.000	0.000	0.000
28	A	44	GLY	0	0.009	-0.004	8.953	0.092	0.092	0.000	0.000	0.000	0.000
29	A	45	VAL	0	-0.022	-0.006	10.171	-0.074	-0.074	0.000	0.000	0.000	0.000
30	A	46	LEU	0	0.013	0.015	12.514	0.035	0.035	0.000	0.000	0.000	0.000
31	A	47	VAL	0	-0.013	-0.006	16.040	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	48	ASN	0	0.004	-0.010	18.169	0.003	0.003	0.000	0.000	0.000	0.000
33	A	49	PRO	0	0.013	0.001	20.639	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	50	LYS	1	0.954	0.982	22.438	0.018	0.018	0.000	0.000	0.000	0.000
35	A	51	TRP	0	-0.019	-0.001	20.782	0.012	0.012	0.000	0.000	0.000	0.000
36	A	52	VAL	0	0.017	0.009	14.633	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	53	LEU	0	-0.025	0.003	14.354	0.020	0.020	0.000	0.000	0.000	0.000
38	A	54	THR	0	0.035	-0.015	11.834	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	55	ALA	0	-0.018	0.002	11.716	0.002	0.002	0.000	0.000	0.000	0.000
40	A	56	ALA	0	0.037	0.004	13.624	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	57	HIS	0	0.000	-0.008	11.449	-0.055	-0.055	0.000	0.000	0.000	0.000
42	A	59	LYS	1	0.836	0.916	15.326	-0.121	-0.121	0.000	0.000	0.000	0.000
43	A	60	ASN	0	0.007	-0.024	18.071	0.007	0.007	0.000	0.000	0.000	0.000
44	A	61	ASP	-1	-0.842	-0.890	21.047	0.077	0.077	0.000	0.000	0.000	0.000
45	A	62	ASN	0	-0.051	-0.007	22.383	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	63	TYR	0	-0.017	-0.039	18.008	0.014	0.014	0.000	0.000	0.000	0.000
47	A	64	GLU	-1	-0.878	-0.941	18.725	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	65	VAL	0	-0.034	-0.017	16.599	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	66	TRP	0	0.015	0.000	15.071	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	67	LEU	0	0.002	-0.015	14.806	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	69	GLY	0	0.041	0.009	15.656	0.005	0.005	0.000	0.000	0.000	0.000
52	A	70	ARG	1	0.777	0.899	12.884	0.241	0.241	0.000	0.000	0.000	0.000
53	A	71	HIS	0	-0.080	-0.055	9.888	-0.042	-0.042	0.000	0.000	0.000	0.000
54	A	72	ASN	0	-0.039	-0.031	10.386	-0.155	-0.155	0.000	0.000	0.000	0.000
55	A	73	LEU	0	0.005	-0.001	9.426	0.064	0.064	0.000	0.000	0.000	0.000
56	A	74	PHE	0	-0.034	-0.013	10.401	0.071	0.071	0.000	0.000	0.000	0.000
57	A	75	GLU	-1	-0.870	-0.927	15.120	-0.299	-0.299	0.000	0.000	0.000	0.000
58	A	76	ASN	0	-0.023	0.001	17.442	0.000	0.000	0.000	0.000	0.000	0.000
59	A	77	GLU	-1	-0.666	-0.817	14.954	-0.328	-0.328	0.000	0.000	0.000	0.000
60	A	78	ASN	0	-0.038	-0.021	19.758	0.007	0.007	0.000	0.000	0.000	0.000
61	A	79	THR	0	-0.020	-0.031	17.336	0.015	0.015	0.000	0.000	0.000	0.000
62	A	80	ALA	0	-0.054	-0.014	18.448	0.003	0.003	0.000	0.000	0.000	0.000
63	A	81	GLN	0	-0.022	-0.007	19.103	0.027	0.027	0.000	0.000	0.000	0.000
64	A	82	PHE	0	0.020	0.021	19.505	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	83	PHE	0	-0.018	-0.015	20.544	0.005	0.005	0.000	0.000	0.000	0.000
66	A	84	GLY	0	0.072	0.055	21.448	0.004	0.004	0.000	0.000	0.000	0.000
67	A	85	VAL	0	-0.033	-0.030	19.921	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	86	THR	0	-0.008	-0.009	23.290	0.004	0.004	0.000	0.000	0.000	0.000
69	A	87	ALA	0	-0.027	-0.018	24.823	0.004	0.004	0.000	0.000	0.000	0.000
70	A	88	ASP	-1	-0.788	-0.840	21.318	0.075	0.075	0.000	0.000	0.000	0.000
71	A	89	PHE	0	0.007	-0.009	21.879	0.000	0.000	0.000	0.000	0.000	0.000
72	A	90	PRO	0	0.009	0.023	20.480	0.001	0.001	0.000	0.000	0.000	0.000
73	A	91	HIS	0	0.047	0.011	20.627	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	92	PRO	0	0.017	0.000	22.462	0.011	0.011	0.000	0.000	0.000	0.000
75	A	93	GLY	0	-0.006	0.009	24.491	0.000	0.000	0.000	0.000	0.000	0.000
76	A	94	PHE	0	-0.070	-0.042	17.683	0.010	0.010	0.000	0.000	0.000	0.000
77	A	95	ASN	0	0.037	-0.006	22.116	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	95	LEU	0	-0.021	0.016	18.422	0.007	0.007	0.000	0.000	0.000	0.000
79	A	95	SER	0	-0.005	0.003	22.363	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ILE)