FMO DATABASE

FMODB ID: 2282R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-415799.928195
FMO2-HF: Nuclear repulsion	386766.419606
FMO2-HF: Total energy	-29033.50859
FMO2-MP2: Total energy	-29111.907321

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.
-6.089	-2.616	0.462	-1.61	-2.324	-0.008

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 : -0.014 / q_NPA : -0.032

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

Sort

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	-0.032	-0.009	3.333	-0.997	1.093	0.035	-0.860	-1.265	0.001
4	A	9	PRO	0	0.049	0.033	2.766	-3.575	-2.277	0.428	-0.749	-0.976	-0.009
5	A	10	ASP	-1	-0.811	-0.892	5.301	-0.771	-0.686	-0.001	-0.001	-0.083	0.000
6	A	11	LEU	0	0.018	0.005	7.420	0.210	0.210	0.000	0.000	0.000	0.000
7	A	12	SER	0	-0.056	-0.074	10.186	0.238	0.238	0.000	0.000	0.000	0.000
8	A	13	ILE	0	-0.003	0.005	12.623	0.104	0.104	0.000	0.000	0.000	0.000
9	A	14	CYS	0	-0.080	-0.028	13.888	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	15	LEU	0	-0.014	-0.013	13.258	0.073	0.073	0.000	0.000	0.000	0.000
11	A	16	ASN	0	0.000	-0.006	16.824	0.063	0.063	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.008	0.018	19.707	0.039	0.039	0.000	0.000	0.000	0.000
13	A	18	LEU	0	-0.052	-0.033	18.787	0.029	0.029	0.000	0.000	0.000	0.000
14	A	19	GLY	0	-0.024	0.003	22.108	0.024	0.024	0.000	0.000	0.000	0.000
15	A	20	GLY	0	-0.036	-0.019	24.119	0.012	0.012	0.000	0.000	0.000	0.000
16	A	21	SER	0	-0.029	-0.014	22.775	0.010	0.010	0.000	0.000	0.000	0.000
17	A	22	LEU	0	0.019	-0.013	22.722	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	23	GLY	0	-0.034	-0.013	23.747	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	24	THR	0	0.037	0.032	18.361	0.013	0.013	0.000	0.000	0.000	0.000
20	A	25	VAL	0	0.006	0.004	18.540	-0.046	-0.046	0.000	0.000	0.000	0.000
21	A	26	ASP	-1	-0.898	-0.944	19.068	-0.391	-0.391	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.862	-0.935	16.368	-0.508	-0.508	0.000	0.000	0.000	0.000
23	A	29	CYS	0	0.014	-0.002	14.646	-0.063	-0.063	0.000	0.000	0.000	0.000
24	A	30	ALA	0	0.017	0.016	16.392	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.039	-0.015	10.312	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	32	ILE	0	-0.040	-0.040	11.625	-0.086	-0.086	0.000	0.000	0.000	0.000
27	A	33	GLY	0	-0.005	0.006	12.989	0.044	0.044	0.000	0.000	0.000	0.000
28	A	34	GLY	0	-0.026	-0.003	12.923	0.076	0.076	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.054	-0.022	7.624	-0.132	-0.132	0.000	0.000	0.000	0.000
30	A	36	GLY	0	0.004	0.009	11.646	0.147	0.147	0.000	0.000	0.000	0.000
31	A	37	ASP	-1	-0.892	-0.960	13.057	-0.292	-0.292	0.000	0.000	0.000	0.000
32	A	38	ILE	0	0.009	-0.007	13.736	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.852	-0.903	7.673	-0.885	-0.885	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.077	0.035	9.685	-0.092	-0.092	0.000	0.000	0.000	0.000
35	A	41	ILE	0	-0.024	-0.011	11.447	0.000	0.000	0.000	0.000	0.000	0.000
36	A	42	VAL	0	-0.013	-0.020	8.209	0.030	0.030	0.000	0.000	0.000	0.000
37	A	44	LEU	0	0.064	0.025	8.379	0.023	0.023	0.000	0.000	0.000	0.000
38	A	45	CYS	0	-0.063	-0.013	11.740	0.051	0.051	0.000	0.000	0.000	0.000
39	A	46	ILE	0	-0.023	0.003	6.386	0.134	0.134	0.000	0.000	0.000	0.000
40	A	47	GLN	0	0.027	0.024	8.552	0.012	0.012	0.000	0.000	0.000	0.000
41	A	48	LEU	0	-0.006	-0.008	11.301	0.073	0.073	0.000	0.000	0.000	0.000
42	A	49	ARG	1	0.804	0.874	12.654	0.121	0.121	0.000	0.000	0.000	0.000
43	A	50	ALA	0	-0.008	0.009	11.379	0.044	0.044	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.015	-0.002	13.542	0.019	0.019	0.000	0.000	0.000	0.000
45	A	52	GLY	0	-0.010	0.009	16.717	0.023	0.023	0.000	0.000	0.000	0.000
46	A	53	ILE	0	-0.042	-0.020	18.116	0.020	0.020	0.000	0.000	0.000	0.000
47	A	54	LEU	0	0.034	0.011	19.395	0.009	0.009	0.000	0.000	0.000	0.000
48	A	55	ASN	0	-0.056	-0.025	21.792	0.000	0.000	0.000	0.000	0.000	0.000
49	A	56	LEU	0	0.053	0.021	16.114	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	57	ASN	0	0.071	0.031	19.066	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	58	ARG	1	0.996	0.999	20.873	0.109	0.109	0.000	0.000	0.000	0.000
52	A	59	ASN	0	-0.016	-0.018	19.385	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	60	LEU	0	0.063	0.025	15.195	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	61	GLN	0	-0.074	-0.043	18.195	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.031	-0.005	21.532	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	63	ILE	0	0.038	0.016	15.769	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	64	LEU	0	0.019	0.008	16.210	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	65	ASN	0	-0.013	-0.007	19.850	0.011	0.011	0.000	0.000	0.000	0.000
59	A	66	SER	0	-0.081	-0.047	20.321	0.004	0.004	0.000	0.000	0.000	0.000
60	A	68	GLY	0	0.025	0.027	21.968	0.006	0.006	0.000	0.000	0.000	0.000
61	A	69	ARG	1	0.914	0.964	24.163	0.181	0.181	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.009	-0.007	26.422	0.004	0.004	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.054	-0.054	25.643	0.016	0.016	0.000	0.000	0.000	0.000
64	A	72	PRO	0	-0.003	0.018	27.002	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	73	SER	0	0.028	0.003	20.893	0.015	0.015	0.000	0.000	0.000	0.000
66	A	74	ASN	0	0.022	0.015	24.097	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	75	ALA	0	0.020	0.024	18.786	0.015	0.015	0.000	0.000	0.000	0.000
68	A	76	THR	0	-0.019	-0.019	19.387	0.011	0.011	0.000	0.000	0.000	0.000
69	A	78	PRO	0	0.011	0.020	13.515	0.028	0.028	0.000	0.000	0.000	0.000
70	A	79	ARG	1	0.986	0.983	15.651	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	80	THR	0	0.035	0.027	18.256	0.018	0.018	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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