FMO DATABASE

FMODB ID: G68G1

Calculation Name: 1H75-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1H75

Chain ID: A

ChEMBL ID:

UniProt ID: P0AC65

Base Structure: X-ray

Registration Date: 2023-06-22

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	75
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-493110.358805
FMO2-HF: Nuclear repulsion	461622.153546
FMO2-HF: Total energy	-31488.205258
FMO2-MP2: Total energy	-31576.547196

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.
-6.42	-0.239	2.76	-2.328	-6.614	-0.005

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 : -0.008 / q_NPA : -0.012

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	ILE	0	0.025	0.014	2.556	-2.658	0.488	1.129	-1.432	-2.843	-0.003
4	A	4	THR	0	-0.030	-0.042	4.791	0.306	0.395	-0.001	-0.015	-0.073	0.000
5	A	5	ILE	0	-0.046	-0.025	8.268	0.163	0.163	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.024	0.007	10.815	0.062	0.062	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.003	-0.034	14.263	0.016	0.016	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.888	0.904	16.849	0.150	0.150	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.035	-0.018	20.586	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.886	-0.946	22.881	-0.138	-0.138	0.000	0.000	0.000	0.000
11	A	11	CYS	0	-0.002	0.044	15.829	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.055	0.005	20.400	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.043	0.021	17.808	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	15	HIS	0	0.004	0.011	15.526	-0.080	-0.080	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.026	0.009	16.689	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.012	-0.018	11.102	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.947	0.992	11.959	0.391	0.391	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.881	0.932	12.981	0.446	0.446	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.025	-0.008	12.617	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.003	0.010	7.285	-0.156	-0.156	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.794	-0.891	10.181	-0.717	-0.717	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.092	-0.053	12.817	0.029	0.029	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.774	0.887	9.113	0.993	0.993	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.005	0.019	10.153	-0.122	-0.122	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.028	-0.019	6.170	-0.222	-0.222	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.876	-0.919	6.388	-1.099	-1.099	0.000	0.000	0.000	0.000
27	A	28	PHE	0	-0.059	-0.058	6.390	-0.691	-0.691	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.804	-0.849	8.240	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	30	MET	0	-0.040	-0.030	10.637	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.051	0.029	12.830	0.071	0.071	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.024	-0.013	15.415	0.021	0.021	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.054	0.003	17.593	0.024	0.024	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.814	-0.867	19.853	-0.099	-0.099	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.896	0.943	21.831	0.138	0.138	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.002	0.013	18.656	0.011	0.011	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.056	0.013	20.575	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.868	-0.914	19.942	0.054	0.054	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.018	0.003	16.549	0.012	0.012	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.037	-0.021	18.246	0.006	0.006	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.980	-0.992	20.462	0.021	0.021	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.035	0.019	17.433	0.012	0.012	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.037	-0.029	14.186	0.017	0.017	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.924	0.957	17.885	0.023	0.023	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.018	0.006	20.535	0.007	0.007	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.058	-0.024	15.764	0.045	0.045	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.007	0.015	18.615	0.011	0.011	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.008	0.006	13.945	-0.029	-0.029	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.949	0.956	19.320	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.044	-0.014	18.494	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.022	0.034	17.340	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.013	-0.023	13.640	0.011	0.011	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.002	0.000	12.546	0.031	0.031	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.049	-0.009	7.010	-0.107	-0.107	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.027	0.007	7.425	0.205	0.205	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.009	-0.001	2.801	-1.584	-0.973	0.283	-0.195	-0.699	0.001
56	A	57	GLY	0	0.018	0.020	3.348	0.754	1.822	0.189	-0.324	-0.933	-0.001
57	A	58	ASP	-1	-0.904	-0.951	3.731	0.937	1.044	0.017	0.017	-0.141	0.000
58	A	59	LEU	0	-0.085	-0.035	5.138	-0.722	-0.722	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.030	-0.001	7.723	-0.100	-0.100	0.000	0.000	0.000	0.000
60	A	61	TRP	0	-0.027	-0.009	6.407	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.019	0.004	12.491	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.007	0.009	15.004	0.014	0.014	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.039	-0.031	14.495	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.847	0.884	12.543	0.149	0.149	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.039	0.014	11.711	-0.067	-0.067	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.788	-0.866	11.427	-0.263	-0.263	0.000	0.000	0.000	0.000
67	A	68	MET	0	-0.005	0.007	8.864	0.020	0.020	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.004	0.009	7.297	-0.092	-0.092	0.000	0.000	0.000	0.000
69	A	70	ASN	0	0.029	0.014	6.718	-0.432	-0.432	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.900	0.945	6.449	-0.347	-0.347	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.022	-0.008	2.509	-0.518	0.362	1.115	-0.380	-1.615	0.000
72	A	73	HIS	0	-0.008	0.010	3.363	-1.345	-1.065	0.028	0.001	-0.310	-0.002
73	A	74	PRO	0	0.002	0.008	4.883	0.063	0.063	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.000	0.008	5.832	0.451	0.451	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.006	0.003	8.173	-0.104	-0.104	0.000	0.000	0.000	0.000

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