FMO DATABASE

FMODB ID: 7G5GK

Calculation Name: 1HYP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HYP

Chain ID: A

ChEMBL ID:

UniProt ID: P24337

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	71
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-414093.373844
FMO2-HF: Nuclear repulsion	385060.218702
FMO2-HF: Total energy	-29033.155142
FMO2-MP2: Total energy	-29111.553162

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:6:PRO)

Summations of interaction energy for fragment #1(A:6:PRO)

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.
-5.544	-2.329	0.152	-1.385	-1.981	-0.004

Interaction energy analysis for fragmet #1(A:6:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.033

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	8	CYS	0	-0.066	-0.022	3.236	-1.276	0.805	0.031	-0.772	-1.340	0.002
4	A	9	PRO	0	0.060	0.034	3.068	-3.017	-1.883	0.121	-0.613	-0.641	-0.006
5	A	10	ASP	-1	-0.816	-0.885	5.451	-0.876	-0.876	0.000	0.000	0.000	0.000
6	A	11	LEU	0	-0.010	-0.012	7.249	0.297	0.297	0.000	0.000	0.000	0.000
7	A	12	SER	0	-0.019	-0.054	10.058	0.254	0.254	0.000	0.000	0.000	0.000
8	A	13	ILE	0	-0.014	-0.006	12.414	0.118	0.118	0.000	0.000	0.000	0.000
9	A	14	CYS	0	-0.088	-0.039	13.850	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	15	LEU	0	-0.001	-0.004	13.275	0.071	0.071	0.000	0.000	0.000	0.000
11	A	16	ASN	0	-0.026	-0.015	16.998	0.058	0.058	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.045	0.035	19.676	0.038	0.038	0.000	0.000	0.000	0.000
13	A	18	LEU	0	-0.089	-0.046	18.640	0.030	0.030	0.000	0.000	0.000	0.000
14	A	19	GLY	0	-0.013	0.006	22.106	0.024	0.024	0.000	0.000	0.000	0.000
15	A	20	GLY	0	-0.038	-0.023	24.071	0.016	0.016	0.000	0.000	0.000	0.000
16	A	21	SER	0	-0.017	-0.003	22.774	0.012	0.012	0.000	0.000	0.000	0.000
17	A	22	LEU	0	0.002	-0.017	23.352	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	23	GLY	0	-0.027	-0.013	24.129	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	24	THR	0	0.045	0.019	18.497	0.012	0.012	0.000	0.000	0.000	0.000
20	A	25	VAL	0	0.024	0.019	18.778	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	26	ASP	-1	-0.930	-0.970	19.609	-0.369	-0.369	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.866	-0.928	16.668	-0.495	-0.495	0.000	0.000	0.000	0.000
23	A	29	CYS	0	-0.009	-0.032	14.946	-0.062	-0.062	0.000	0.000	0.000	0.000
24	A	30	ALA	0	0.018	0.028	16.384	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.018	-0.012	10.671	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	32	ILE	0	-0.016	-0.017	12.023	-0.068	-0.068	0.000	0.000	0.000	0.000
27	A	33	GLY	0	0.004	0.016	13.285	0.042	0.042	0.000	0.000	0.000	0.000
28	A	34	GLY	0	-0.043	-0.013	13.017	0.061	0.061	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.086	-0.042	8.213	-0.077	-0.077	0.000	0.000	0.000	0.000
30	A	36	GLY	0	0.018	0.025	12.302	0.122	0.122	0.000	0.000	0.000	0.000
31	A	37	ASP	-1	-0.907	-0.971	13.673	-0.278	-0.278	0.000	0.000	0.000	0.000
32	A	38	ILE	0	-0.004	-0.014	14.100	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.909	-0.950	8.525	-0.664	-0.664	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.076	0.035	10.237	-0.107	-0.107	0.000	0.000	0.000	0.000
35	A	41	ILE	0	-0.004	0.002	12.049	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	42	VAL	0	-0.024	-0.025	9.088	0.015	0.015	0.000	0.000	0.000	0.000
37	A	44	LEU	0	0.066	0.028	8.630	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	45	CYS	0	-0.049	-0.018	11.907	0.044	0.044	0.000	0.000	0.000	0.000
39	A	46	ILE	0	-0.032	-0.002	6.670	0.100	0.100	0.000	0.000	0.000	0.000
40	A	47	GLN	0	0.015	0.013	8.188	-0.072	-0.072	0.000	0.000	0.000	0.000
41	A	48	LEU	0	-0.007	0.003	11.432	0.070	0.070	0.000	0.000	0.000	0.000
42	A	49	ARG	1	0.863	0.907	12.873	0.172	0.172	0.000	0.000	0.000	0.000
43	A	50	ALA	0	-0.023	-0.007	11.702	0.044	0.044	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.012	0.001	13.850	0.016	0.016	0.000	0.000	0.000	0.000
45	A	52	GLY	0	-0.009	0.014	16.820	0.028	0.028	0.000	0.000	0.000	0.000
46	A	53	ILE	0	-0.049	-0.018	18.434	0.026	0.026	0.000	0.000	0.000	0.000
47	A	54	LEU	0	0.040	0.020	19.753	0.011	0.011	0.000	0.000	0.000	0.000
48	A	55	ASN	0	-0.065	-0.033	22.300	0.001	0.001	0.000	0.000	0.000	0.000
49	A	56	LEU	0	0.038	0.009	16.647	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	57	ASN	0	0.079	0.039	19.636	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	58	ARG	1	1.004	1.007	21.326	0.128	0.128	0.000	0.000	0.000	0.000
52	A	59	ASN	0	-0.015	-0.018	19.930	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	60	LEU	0	0.057	0.015	15.683	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	61	GLN	0	-0.057	-0.036	18.731	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.028	-0.002	21.867	0.002	0.002	0.000	0.000	0.000	0.000
56	A	63	ILE	0	0.032	0.011	16.068	0.002	0.002	0.000	0.000	0.000	0.000
57	A	64	LEU	0	0.034	0.013	16.599	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	65	ASN	0	-0.012	-0.001	20.050	0.010	0.010	0.000	0.000	0.000	0.000
59	A	66	SER	0	-0.064	-0.037	20.764	0.008	0.008	0.000	0.000	0.000	0.000
60	A	68	GLY	0	0.029	0.048	21.962	0.005	0.005	0.000	0.000	0.000	0.000
61	A	69	ARG	1	0.901	0.948	24.867	0.172	0.172	0.000	0.000	0.000	0.000
62	A	70	SER	0	0.010	0.002	26.938	0.004	0.004	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.046	-0.029	25.886	0.016	0.016	0.000	0.000	0.000	0.000
64	A	72	PRO	0	-0.008	0.000	27.549	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	73	SER	0	0.009	-0.001	21.587	0.013	0.013	0.000	0.000	0.000	0.000
66	A	74	ASN	0	0.032	0.015	24.726	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	75	ALA	0	-0.013	-0.003	19.387	0.013	0.013	0.000	0.000	0.000	0.000
68	A	76	THR	0	0.004	0.000	20.200	0.005	0.005	0.000	0.000	0.000	0.000
69	A	78	PRO	0	0.009	0.011	14.139	0.028	0.028	0.000	0.000	0.000	0.000
70	A	79	ARG	1	0.938	0.969	16.247	0.009	0.009	0.000	0.000	0.000	0.000
71	A	80	THR	0	0.079	0.042	18.752	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:PRO)