FMO DATABASE

FMODB ID: 52M3Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-486158.620302
FMO2-HF: Nuclear repulsion	454104.177112
FMO2-HF: Total energy	-32054.44319
FMO2-MP2: Total energy	-32147.60235

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.
-1.168	1.136	1.371	-1.053	-2.621	-0.002

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 : 0.008 / q_NPA : -0.009

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	0.001	0.006	3.323	-2.116	-0.190	0.057	-0.898	-1.085	-0.001
4	A	19	GLY	0	-0.021	-0.002	2.400	-0.682	0.409	1.238	-1.079	-1.250	-0.001
5	A	20	ARG	1	0.920	0.949	3.069	1.827	1.114	0.076	0.924	-0.286	0.000
6	A	21	GLU	-1	-0.788	-0.866	5.585	-0.766	-0.766	0.000	0.000	0.000	0.000
7	A	22	CYS	0	0.016	0.014	6.249	0.072	0.072	0.000	0.000	0.000	0.000
8	A	23	GLU	-1	-0.843	-0.918	8.700	-0.478	-0.478	0.000	0.000	0.000	0.000
9	A	24	LYS	1	0.821	0.903	11.749	0.509	0.509	0.000	0.000	0.000	0.000
10	A	25	ASN	0	0.021	0.010	13.488	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	26	SER	0	-0.051	-0.043	10.505	0.000	0.000	0.000	0.000	0.000	0.000
12	A	27	HIS	1	0.856	0.920	9.150	0.592	0.592	0.000	0.000	0.000	0.000
13	A	28	PRO	0	0.002	0.001	11.479	0.000	0.000	0.000	0.000	0.000	0.000
14	A	29	TRP	0	0.042	0.024	8.472	0.027	0.027	0.000	0.000	0.000	0.000
15	A	30	GLN	0	-0.055	-0.028	7.357	-0.067	-0.067	0.000	0.000	0.000	0.000
16	A	31	VAL	0	-0.021	-0.005	10.794	0.024	0.024	0.000	0.000	0.000	0.000
17	A	32	ALA	0	-0.010	0.003	10.183	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	33	ILE	0	-0.015	-0.012	11.733	0.013	0.013	0.000	0.000	0.000	0.000
19	A	34	TYR	0	0.031	0.003	13.350	0.020	0.020	0.000	0.000	0.000	0.000
20	A	35	HIS	0	-0.036	-0.022	15.934	0.008	0.008	0.000	0.000	0.000	0.000
21	A	36	TYR	0	0.010	-0.014	18.816	0.010	0.010	0.000	0.000	0.000	0.000
22	A	38	SER	0	-0.072	-0.035	19.511	0.014	0.014	0.000	0.000	0.000	0.000
23	A	39	SER	0	-0.009	0.005	14.835	0.003	0.003	0.000	0.000	0.000	0.000
24	A	40	PHE	0	-0.025	-0.018	8.169	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	41	GLN	0	-0.022	0.001	12.735	0.049	0.049	0.000	0.000	0.000	0.000
26	A	42	CYS	0	-0.078	-0.034	9.705	0.145	0.145	0.000	0.000	0.000	0.000
27	A	43	GLY	0	0.061	0.040	7.918	-0.084	-0.084	0.000	0.000	0.000	0.000
28	A	44	GLY	0	-0.008	-0.005	8.933	0.087	0.087	0.000	0.000	0.000	0.000
29	A	45	VAL	0	-0.008	0.001	10.469	-0.074	-0.074	0.000	0.000	0.000	0.000
30	A	46	LEU	0	0.017	0.007	12.672	0.039	0.039	0.000	0.000	0.000	0.000
31	A	47	VAL	0	-0.027	-0.012	16.111	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	48	ASN	0	0.019	-0.004	18.123	0.009	0.009	0.000	0.000	0.000	0.000
33	A	49	PRO	0	0.013	0.001	20.667	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	50	LYS	1	0.945	0.994	22.565	0.029	0.029	0.000	0.000	0.000	0.000
35	A	51	TRP	0	-0.042	-0.021	20.824	0.013	0.013	0.000	0.000	0.000	0.000
36	A	52	VAL	0	0.013	0.005	14.562	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	53	LEU	0	-0.017	0.010	14.377	0.021	0.021	0.000	0.000	0.000	0.000
38	A	54	THR	0	0.023	-0.026	11.385	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	55	ALA	0	0.001	0.013	11.794	0.001	0.001	0.000	0.000	0.000	0.000
40	A	56	ALA	0	0.025	0.001	13.600	0.003	0.003	0.000	0.000	0.000	0.000
41	A	57	HIS	0	0.008	-0.004	11.318	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	59	LYS	1	0.840	0.914	15.145	-0.100	-0.100	0.000	0.000	0.000	0.000
43	A	60	ASN	0	-0.002	-0.024	18.450	0.010	0.010	0.000	0.000	0.000	0.000
44	A	61	ASP	-1	-0.831	-0.886	20.911	0.077	0.077	0.000	0.000	0.000	0.000
45	A	62	ASN	0	-0.061	-0.025	22.331	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	63	TYR	0	-0.030	-0.045	17.731	0.015	0.015	0.000	0.000	0.000	0.000
47	A	64	GLU	-1	-0.863	-0.921	18.747	0.021	0.021	0.000	0.000	0.000	0.000
48	A	65	VAL	0	-0.024	-0.014	16.458	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	66	TRP	0	0.026	0.008	15.161	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	67	LEU	0	-0.001	-0.009	14.678	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	69	GLY	0	0.055	0.026	15.940	0.008	0.008	0.000	0.000	0.000	0.000
52	A	70	ARG	1	0.778	0.894	13.141	0.182	0.182	0.000	0.000	0.000	0.000
53	A	71	HIS	0	-0.065	-0.050	9.737	-0.054	-0.054	0.000	0.000	0.000	0.000
54	A	72	ASN	0	-0.039	-0.030	10.183	-0.116	-0.116	0.000	0.000	0.000	0.000
55	A	73	LEU	0	0.012	-0.001	9.146	0.053	0.053	0.000	0.000	0.000	0.000
56	A	74	PHE	0	-0.051	-0.017	10.115	0.060	0.060	0.000	0.000	0.000	0.000
57	A	75	GLU	-1	-0.854	-0.916	14.925	-0.232	-0.232	0.000	0.000	0.000	0.000
58	A	76	ASN	0	-0.040	-0.025	17.442	0.021	0.021	0.000	0.000	0.000	0.000
59	A	77	GLU	-1	-0.677	-0.806	14.715	-0.251	-0.251	0.000	0.000	0.000	0.000
60	A	78	ASN	0	-0.032	-0.019	19.378	0.007	0.007	0.000	0.000	0.000	0.000
61	A	79	THR	0	-0.028	-0.033	17.675	0.010	0.010	0.000	0.000	0.000	0.000
62	A	80	ALA	0	-0.048	-0.007	18.198	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	81	GLN	0	-0.042	-0.021	18.916	0.026	0.026	0.000	0.000	0.000	0.000
64	A	82	PHE	0	0.022	0.011	19.174	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	83	PHE	0	-0.012	-0.014	20.331	0.004	0.004	0.000	0.000	0.000	0.000
66	A	84	GLY	0	0.067	0.048	21.093	0.005	0.005	0.000	0.000	0.000	0.000
67	A	85	VAL	0	-0.049	-0.028	19.617	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	86	THR	0	-0.002	-0.008	22.986	0.005	0.005	0.000	0.000	0.000	0.000
69	A	87	ALA	0	-0.016	-0.008	24.893	0.003	0.003	0.000	0.000	0.000	0.000
70	A	88	ASP	-1	-0.809	-0.851	21.114	0.058	0.058	0.000	0.000	0.000	0.000
71	A	89	PHE	0	0.022	-0.006	21.763	0.000	0.000	0.000	0.000	0.000	0.000
72	A	90	PRO	0	0.010	0.022	20.497	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	91	HIS	0	0.042	0.014	20.802	0.000	0.000	0.000	0.000	0.000	0.000
74	A	92	PRO	0	0.024	0.003	22.624	0.010	0.010	0.000	0.000	0.000	0.000
75	A	93	GLY	0	-0.011	0.001	24.787	0.001	0.001	0.000	0.000	0.000	0.000
76	A	94	PHE	0	-0.061	-0.032	17.701	0.008	0.008	0.000	0.000	0.000	0.000
77	A	95	ASN	0	0.024	-0.007	22.420	0.004	0.004	0.000	0.000	0.000	0.000
78	A	95	LEU	0	0.017	0.023	18.348	0.006	0.006	0.000	0.000	0.000	0.000
79	A	95	SER	0	-0.044	-0.011	22.344	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)