FMO DATABASE

FMODB ID: JMZY9

Calculation Name: 1HYP-A-Xray309

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	72
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-416646.971114
FMO2-HF: Nuclear repulsion	387462.959138
FMO2-HF: Total energy	-29184.011977
FMO2-MP2: Total energy	-29262.892138

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:5:ACE )

Summations of interaction energy for fragment #1(A:5:ACE )

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.
0.055	0.792	0	-0.323	-0.413	0

Interaction energy analysis for fragmet #1(A:5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.011

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].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	A	7	SER	0	0.046	0.029	3.838	0.244	0.981	-0.323	-0.413
4	A	43	CYS	0	-0.035	-0.003	6.570	0.470	0.470	0.000	0.000
5	A	9	PRO	0	0.034	0.014	7.193	-0.110	-0.110	0.000	0.000
6	A	10	ASP	-1	-0.848	-0.911	8.442	-0.087	-0.087	0.000	0.000
7	A	11	LEU	0	0.000	-0.018	10.513	0.059	0.059	0.000	0.000
8	A	12	SER	0	-0.012	-0.026	13.815	0.027	0.027	0.000	0.000
9	A	13	ILE	0	-0.018	-0.002	16.044	0.014	0.014	0.000	0.000
10	A	28	CYS	0	-0.081	-0.034	17.485	-0.019	-0.019	0.000	0.000
11	A	15	LEU	0	0.000	-0.009	18.078	0.004	0.004	0.000	0.000
12	A	16	ASN	0	-0.004	0.002	21.077	0.011	0.011	0.000	0.000
13	A	17	ILE	0	0.038	0.026	23.573	0.008	0.008	0.000	0.000
14	A	18	LEU	0	-0.094	-0.047	22.905	0.003	0.003	0.000	0.000
15	A	19	GLY	0	-0.010	0.009	26.377	0.005	0.005	0.000	0.000
16	A	20	GLY	0	-0.042	-0.024	28.061	0.007	0.007	0.000	0.000
17	A	21	SER	0	-0.026	-0.012	26.131	0.004	0.004	0.000	0.000
18	A	22	LEU	0	0.011	-0.011	26.806	-0.007	-0.007	0.000	0.000
19	A	23	GLY	0	-0.024	-0.009	26.812	-0.001	-0.001	0.000	0.000
20	A	24	THR	0	0.035	0.003	21.152	0.006	0.006	0.000	0.000
21	A	25	VAL	0	0.021	0.024	21.472	-0.011	-0.011	0.000	0.000
22	A	26	ASP	-1	-0.934	-0.979	22.399	-0.075	-0.075	0.000	0.000
23	A	27	ASP	-1	-0.856	-0.920	18.544	-0.060	-0.060	0.000	0.000
24	A	67	CYS	0	-0.002	-0.025	17.870	-0.026	-0.026	0.000	0.000
25	A	30	ALA	0	0.023	0.033	17.856	-0.017	-0.017	0.000	0.000
26	A	31	LEU	0	-0.018	-0.016	12.468	-0.023	-0.023	0.000	0.000
27	A	32	ILE	0	-0.033	-0.018	14.328	-0.050	-0.050	0.000	0.000
28	A	33	GLY	0	0.006	0.012	16.271	-0.015	-0.015	0.000	0.000
29	A	34	GLY	0	-0.045	-0.013	14.343	0.009	0.009	0.000	0.000
30	A	35	LEU	0	-0.073	-0.039	11.090	-0.060	-0.060	0.000	0.000
31	A	36	GLY	0	0.013	0.024	14.676	0.059	0.059	0.000	0.000
32	A	37	ASP	-1	-0.915	-0.974	16.863	-0.225	-0.225	0.000	0.000
33	A	38	ILE	0	0.000	-0.015	18.405	-0.005	-0.005	0.000	0.000
34	A	39	GLU	-1	-0.931	-0.958	11.735	-0.709	-0.709	0.000	0.000
35	A	40	ALA	0	0.078	0.042	14.651	-0.040	-0.040	0.000	0.000
36	A	41	ILE	0	-0.007	0.000	16.029	0.013	0.013	0.000	0.000
37	A	42	VAL	0	-0.015	-0.023	14.445	0.014	0.014	0.000	0.000
38	A	44	LEU	0	0.053	0.013	13.724	0.038	0.038	0.000	0.000
39	A	77	CYS	0	-0.037	-0.015	16.724	0.028	0.028	0.000	0.000
40	A	46	ILE	0	-0.009	0.018	11.477	0.044	0.044	0.000	0.000
41	A	47	GLN	0	0.012	0.010	12.685	-0.010	-0.010	0.000	0.000
42	A	48	LEU	0	-0.004	0.002	16.297	0.038	0.038	0.000	0.000
43	A	49	ARG	1	0.904	0.943	18.542	0.251	0.251	0.000	0.000
44	A	50	ALA	0	-0.043	-0.018	16.663	0.021	0.021	0.000	0.000
45	A	51	LEU	0	-0.013	0.000	18.779	0.022	0.022	0.000	0.000
46	A	52	GLY	0	-0.014	0.012	21.485	0.015	0.015	0.000	0.000
47	A	53	ILE	0	-0.061	-0.017	23.328	0.009	0.009	0.000	0.000
48	A	54	LEU	0	0.050	0.018	25.186	-0.007	-0.007	0.000	0.000
49	A	55	ASN	0	-0.055	-0.026	27.841	-0.010	-0.010	0.000	0.000
50	A	56	LEU	0	0.033	-0.001	22.088	0.000	0.000	0.000	0.000
51	A	57	ASN	0	0.099	0.043	24.897	-0.014	-0.014	0.000	0.000
52	A	58	ARG	1	0.980	0.999	26.688	0.072	0.072	0.000	0.000
53	A	59	ASN	0	0.001	-0.009	24.673	0.008	0.008	0.000	0.000
54	A	60	LEU	0	0.054	0.017	20.668	-0.001	-0.001	0.000	0.000
55	A	61	GLN	0	-0.070	-0.036	23.543	0.006	0.006	0.000	0.000
56	A	62	LEU	0	-0.030	0.001	26.447	0.004	0.004	0.000	0.000
57	A	63	ILE	0	0.022	0.005	20.372	0.004	0.004	0.000	0.000
58	A	64	LEU	0	0.041	0.014	20.808	0.004	0.004	0.000	0.000
59	A	65	ASN	0	0.001	0.002	24.075	0.003	0.003	0.000	0.000
60	A	66	SER	0	-0.079	-0.040	24.464	0.009	0.009	0.000	0.000
61	A	68	GLY	0	0.021	0.041	25.216	0.004	0.004	0.000	0.000
62	A	69	ARG	1	0.918	0.955	28.487	0.100	0.100	0.000	0.000
63	A	70	SER	0	0.001	0.000	30.243	0.004	0.004	0.000	0.000
64	A	71	TYR	0	-0.061	-0.032	29.496	0.008	0.008	0.000	0.000
65	A	72	PRO	0	0.023	0.011	31.338	-0.005	-0.005	0.000	0.000
66	A	73	SER	0	-0.003	-0.002	25.807	-0.003	-0.003	0.000	0.000
67	A	74	ASN	0	0.013	-0.004	29.082	0.000	0.000	0.000	0.000
68	A	75	ALA	0	-0.008	0.001	24.170	-0.002	-0.002	0.000	0.000
69	A	76	THR	0	-0.002	-0.005	25.280	0.012	0.012	0.000	0.000
70	A	78	PRO	0	-0.021	-0.001	19.350	0.018	0.018	0.000	0.000
71	A	79	ARG	1	0.871	0.927	21.862	0.107	0.107	0.000	0.000
72	A	80	THR	-1	-0.833	-0.916	24.345	-0.139	-0.139	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ACE )