FMO DATABASE

FMODB ID: M3J3Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-413976.016825
FMO2-HF: Nuclear repulsion	384943.295409
FMO2-HF: Total energy	-29032.721416
FMO2-MP2: Total energy	-29111.168147

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.
-6.389	-2.639	0.173	-1.702	-2.221	-0.005

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 : 0.005 / q_NPA : -0.022

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	-0.031	-0.002	3.391	-1.403	0.924	0.024	-0.922	-1.429	0.003
4	A	9	PRO	0	0.038	0.018	2.994	-3.414	-1.991	0.149	-0.780	-0.792	-0.008
5	A	10	ASP	-1	-0.845	-0.910	5.408	-0.796	-0.796	0.000	0.000	0.000	0.000
6	A	11	LEU	0	-0.003	-0.018	7.252	0.277	0.277	0.000	0.000	0.000	0.000
7	A	12	SER	0	-0.012	-0.027	10.013	0.247	0.247	0.000	0.000	0.000	0.000
8	A	13	ILE	0	-0.013	-0.001	12.402	0.115	0.115	0.000	0.000	0.000	0.000
9	A	14	CYS	0	-0.084	-0.035	13.828	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	15	LEU	0	-0.004	-0.011	13.647	0.070	0.070	0.000	0.000	0.000	0.000
11	A	16	ASN	0	-0.003	0.002	16.952	0.059	0.059	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.040	0.027	19.639	0.036	0.036	0.000	0.000	0.000	0.000
13	A	18	LEU	0	-0.095	-0.049	18.360	0.029	0.029	0.000	0.000	0.000	0.000
14	A	19	GLY	0	-0.011	0.009	22.050	0.024	0.024	0.000	0.000	0.000	0.000
15	A	20	GLY	0	-0.040	-0.023	24.037	0.014	0.014	0.000	0.000	0.000	0.000
16	A	21	SER	0	-0.022	-0.010	22.776	0.007	0.007	0.000	0.000	0.000	0.000
17	A	22	LEU	0	0.006	-0.013	23.311	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	23	GLY	0	-0.022	-0.008	24.106	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	24	THR	0	0.037	0.005	18.355	0.014	0.014	0.000	0.000	0.000	0.000
20	A	25	VAL	0	0.022	0.023	18.742	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	26	ASP	-1	-0.936	-0.979	19.548	-0.393	-0.393	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.854	-0.919	16.561	-0.527	-0.527	0.000	0.000	0.000	0.000
23	A	29	CYS	0	-0.002	-0.026	14.871	-0.066	-0.066	0.000	0.000	0.000	0.000
24	A	30	ALA	0	0.026	0.034	16.106	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.015	-0.015	10.410	-0.051	-0.051	0.000	0.000	0.000	0.000
26	A	32	ILE	0	-0.037	-0.019	11.933	-0.082	-0.082	0.000	0.000	0.000	0.000
27	A	33	GLY	0	0.006	0.011	13.179	0.037	0.037	0.000	0.000	0.000	0.000
28	A	34	GLY	0	-0.043	-0.013	12.932	0.056	0.056	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.070	-0.038	8.549	-0.089	-0.089	0.000	0.000	0.000	0.000
30	A	36	GLY	0	0.013	0.025	12.263	0.132	0.132	0.000	0.000	0.000	0.000
31	A	37	ASP	-1	-0.912	-0.972	13.652	-0.295	-0.295	0.000	0.000	0.000	0.000
32	A	38	ILE	0	-0.005	-0.017	14.412	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.932	-0.960	8.797	-0.732	-0.732	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.081	0.044	10.478	-0.092	-0.092	0.000	0.000	0.000	0.000
35	A	41	ILE	0	-0.008	0.000	12.009	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	42	VAL	0	-0.021	-0.028	9.335	0.028	0.028	0.000	0.000	0.000	0.000
37	A	44	LEU	0	0.061	0.017	8.843	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	45	CYS	0	-0.028	-0.008	11.847	0.048	0.048	0.000	0.000	0.000	0.000
39	A	46	ILE	0	-0.013	0.016	6.257	0.106	0.106	0.000	0.000	0.000	0.000
40	A	47	GLN	0	0.017	0.013	8.154	-0.155	-0.155	0.000	0.000	0.000	0.000
41	A	48	LEU	0	-0.002	0.003	11.369	0.065	0.065	0.000	0.000	0.000	0.000
42	A	49	ARG	1	0.905	0.942	12.958	0.087	0.087	0.000	0.000	0.000	0.000
43	A	50	ALA	0	-0.044	-0.019	11.783	0.040	0.040	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.005	0.004	13.919	0.012	0.012	0.000	0.000	0.000	0.000
45	A	52	GLY	0	-0.014	0.013	16.867	0.021	0.021	0.000	0.000	0.000	0.000
46	A	53	ILE	0	-0.054	-0.014	18.472	0.018	0.018	0.000	0.000	0.000	0.000
47	A	54	LEU	0	0.045	0.017	19.857	0.012	0.012	0.000	0.000	0.000	0.000
48	A	55	ASN	0	-0.055	-0.027	22.422	0.002	0.002	0.000	0.000	0.000	0.000
49	A	56	LEU	0	0.031	-0.002	16.667	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	57	ASN	0	0.091	0.038	19.815	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	58	ARG	1	0.983	1.001	21.511	0.110	0.110	0.000	0.000	0.000	0.000
52	A	59	ASN	0	0.008	-0.006	19.811	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	60	LEU	0	0.047	0.015	15.869	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	61	GLN	0	-0.067	-0.036	18.700	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.030	0.002	21.784	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	63	ILE	0	0.025	0.007	16.052	0.000	0.000	0.000	0.000	0.000	0.000
57	A	64	LEU	0	0.039	0.013	16.583	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	65	ASN	0	0.002	0.002	19.932	0.006	0.006	0.000	0.000	0.000	0.000
59	A	66	SER	0	-0.077	-0.040	20.606	0.007	0.007	0.000	0.000	0.000	0.000
60	A	68	GLY	0	0.023	0.042	21.864	0.003	0.003	0.000	0.000	0.000	0.000
61	A	69	ARG	1	0.919	0.956	25.029	0.177	0.177	0.000	0.000	0.000	0.000
62	A	70	SER	0	0.002	0.000	26.818	0.005	0.005	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.060	-0.032	25.533	0.018	0.018	0.000	0.000	0.000	0.000
64	A	72	PRO	0	0.023	0.012	27.414	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	73	SER	0	-0.002	-0.001	21.420	0.012	0.012	0.000	0.000	0.000	0.000
66	A	74	ASN	0	0.017	-0.003	24.766	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	75	ALA	0	-0.008	0.002	19.579	0.013	0.013	0.000	0.000	0.000	0.000
68	A	76	THR	0	-0.007	-0.007	20.442	0.008	0.008	0.000	0.000	0.000	0.000
69	A	78	PRO	0	-0.022	0.000	14.222	0.027	0.027	0.000	0.000	0.000	0.000
70	A	79	ARG	1	0.928	0.957	16.377	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	80	THR	0	0.081	0.036	18.867	0.027	0.027	0.000	0.000	0.000	0.000

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