FMO DATABASE

FMODB ID: 175KZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-493648.211231
FMO2-HF: Nuclear repulsion	462160.204626
FMO2-HF: Total energy	-31488.006606
FMO2-MP2: Total energy	-31576.412965

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.
-7.177	-1.803	4.879	-2.814	-7.439	-0.008

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 : 0.006 / 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	3	ILE	0	0.027	0.019	2.324	-2.390	0.076	2.728	-1.686	-3.508	-0.007
4	A	4	THR	0	-0.024	-0.057	4.517	0.221	0.346	-0.001	-0.035	-0.089	0.000
5	A	5	ILE	0	-0.051	-0.030	8.152	0.217	0.217	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.017	0.004	10.608	0.029	0.029	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.012	-0.033	14.001	0.030	0.030	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.905	0.930	16.585	0.158	0.158	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.046	-0.024	20.320	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.887	-0.952	22.585	-0.141	-0.141	0.000	0.000	0.000	0.000
11	A	11	CYS	0	0.004	0.053	15.719	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.061	0.009	20.250	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.044	0.025	17.846	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	15	HIS	0	-0.003	0.006	15.363	-0.078	-0.078	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.028	0.009	16.536	-0.051	-0.051	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.022	-0.010	11.054	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.958	0.997	11.865	0.420	0.420	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.883	0.932	12.754	0.460	0.460	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.021	-0.011	12.175	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	21	MET	0	0.001	0.013	7.176	-0.165	-0.165	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.819	-0.898	10.002	-0.797	-0.797	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.077	-0.042	12.570	0.020	0.020	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.774	0.884	8.995	0.954	0.954	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.009	0.021	9.935	-0.119	-0.119	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.032	-0.017	5.861	-0.245	-0.245	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.876	-0.921	6.332	-1.404	-1.404	0.000	0.000	0.000	0.000
27	A	28	PHE	0	-0.062	-0.059	5.799	-0.794	-0.794	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.843	-0.869	7.658	-0.160	-0.160	0.000	0.000	0.000	0.000
29	A	30	MET	0	-0.042	-0.032	10.227	0.003	0.003	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.054	0.031	12.794	0.076	0.076	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.026	-0.014	15.278	0.033	0.033	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.055	-0.001	17.481	0.024	0.024	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.813	-0.883	19.732	-0.104	-0.104	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.871	0.935	21.600	0.169	0.169	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.007	0.009	18.403	0.011	0.011	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.060	0.012	20.422	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.854	-0.905	19.624	0.037	0.037	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.005	-0.005	16.397	0.013	0.013	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.033	-0.016	18.093	0.009	0.009	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.976	-0.998	20.338	0.019	0.019	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.034	0.021	17.256	0.014	0.014	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.042	-0.030	14.132	0.020	0.020	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.926	0.958	17.786	0.029	0.029	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.025	0.003	20.516	0.008	0.008	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.046	-0.018	15.682	0.043	0.043	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.006	0.015	18.580	0.014	0.014	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.009	0.005	13.805	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.948	0.957	19.363	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.041	-0.018	18.570	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.014	0.034	17.304	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.008	-0.030	13.559	0.011	0.011	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.006	0.009	12.429	0.036	0.036	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.045	-0.008	7.100	-0.129	-0.129	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.022	0.010	7.142	0.228	0.228	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.006	-0.006	2.960	-1.682	-1.191	0.663	-0.275	-0.878	0.002
56	A	57	GLY	0	0.009	0.015	3.301	0.562	1.587	0.172	-0.287	-0.910	-0.001
57	A	58	ASP	-1	-0.884	-0.939	3.695	0.754	0.862	0.017	-0.005	-0.120	0.000
58	A	59	LEU	0	-0.100	-0.044	5.420	-0.632	-0.632	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.030	-0.010	7.772	-0.099	-0.099	0.000	0.000	0.000	0.000
60	A	61	TRP	0	-0.025	-0.001	6.294	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.011	0.001	12.649	-0.051	-0.051	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.006	0.012	15.167	0.018	0.018	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.032	-0.035	14.212	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.838	0.883	12.416	0.088	0.088	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.033	0.013	11.631	-0.050	-0.050	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.781	-0.865	11.428	-0.178	-0.178	0.000	0.000	0.000	0.000
67	A	68	MET	0	-0.010	0.002	9.277	0.032	0.032	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.003	0.008	7.265	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	70	ASN	0	0.034	0.011	6.652	-0.438	-0.438	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.899	0.948	6.853	-0.583	-0.583	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.025	-0.009	2.288	-0.073	0.577	1.273	-0.310	-1.613	0.000
72	A	73	HIS	0	-0.014	0.008	3.410	-1.814	-1.305	0.027	-0.216	-0.321	-0.002
73	A	74	PRO	0	-0.003	0.006	5.078	0.233	0.233	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.006	0.011	5.997	0.427	0.427	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.004	0.001	8.450	-0.130	-0.130	0.000	0.000	0.000	0.000

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