FMO DATABASE

FMODB ID: 5J91Z

Calculation Name: 4HSV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HSV

Chain ID: A

ChEMBL ID:

UniProt ID: P10720

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	63
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-338032.217453
FMO2-HF: Nuclear repulsion	312298.098524
FMO2-HF: Total energy	-25734.11893
FMO2-MP2: Total energy	-25807.31618

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:GLY)

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

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.
-0.928	1.717	0.034	-1.444	-1.235	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.008

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	LEU	0	-0.054	-0.026	3.574	1.208	3.045	-0.001	-1.010	-0.826	0.003
4	A	9	GLN	0	0.014	0.015	3.790	-1.619	-1.553	0.001	-0.090	0.024	0.000
5	A	10	CYS	0	-0.092	-0.057	5.116	0.219	0.236	-0.002	-0.001	-0.015	0.000
6	A	11	LEU	0	0.034	0.020	9.529	-0.035	-0.035	0.000	0.000	0.000	0.000
7	A	12	CYS	0	-0.050	-0.020	12.560	0.063	0.063	0.000	0.000	0.000	0.000
8	A	13	VAL	0	0.036	0.021	14.064	0.034	0.034	0.000	0.000	0.000	0.000
9	A	14	LYS	1	0.929	0.964	15.779	0.348	0.348	0.000	0.000	0.000	0.000
10	A	15	THR	0	-0.014	-0.013	18.453	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.013	-0.013	20.793	0.010	0.010	0.000	0.000	0.000	0.000
12	A	17	SER	0	0.027	0.009	24.444	0.003	0.003	0.000	0.000	0.000	0.000
13	A	18	GLN	0	-0.020	-0.003	27.033	0.009	0.009	0.000	0.000	0.000	0.000
14	A	19	VAL	0	0.040	0.018	27.655	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	20	ARG	1	0.961	0.977	30.224	0.090	0.090	0.000	0.000	0.000	0.000
16	A	21	PRO	0	0.053	0.009	31.191	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	22	ARG	1	0.967	0.986	32.264	0.068	0.068	0.000	0.000	0.000	0.000
18	A	23	HIS	0	0.017	0.018	31.517	0.000	0.000	0.000	0.000	0.000	0.000
19	A	24	ILE	0	-0.046	-0.017	27.008	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	25	THR	0	-0.008	-0.006	28.591	0.007	0.007	0.000	0.000	0.000	0.000
21	A	26	SER	0	0.033	0.020	24.843	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.023	-0.014	23.369	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	28	GLU	-1	-0.785	-0.876	17.738	-0.358	-0.358	0.000	0.000	0.000	0.000
24	A	29	VAL	0	-0.003	-0.003	18.255	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	30	ILE	0	0.006	0.019	11.978	0.034	0.034	0.000	0.000	0.000	0.000
26	A	31	LYS	1	0.987	0.976	14.112	-0.047	-0.047	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.032	0.031	10.978	-0.091	-0.091	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.005	-0.020	8.710	0.016	0.016	0.000	0.000	0.000	0.000
29	A	34	PRO	0	0.010	0.001	4.419	-0.273	-0.190	-0.001	-0.010	-0.072	0.000
30	A	35	HIS	0	0.011	0.031	3.192	-1.432	-0.790	0.037	-0.333	-0.346	-0.003
31	A	37	PRO	0	0.036	0.027	7.313	0.235	0.235	0.000	0.000	0.000	0.000
32	A	38	THR	0	0.003	-0.011	9.545	0.078	0.078	0.000	0.000	0.000	0.000
33	A	39	ALA	0	-0.026	-0.010	12.056	-0.071	-0.071	0.000	0.000	0.000	0.000
34	A	40	GLN	0	0.056	0.016	10.970	-0.091	-0.091	0.000	0.000	0.000	0.000
35	A	41	LEU	0	0.005	-0.002	15.761	0.024	0.024	0.000	0.000	0.000	0.000
36	A	42	ILE	0	0.044	0.026	15.066	0.003	0.003	0.000	0.000	0.000	0.000
37	A	43	ALA	0	0.000	-0.012	19.474	0.033	0.033	0.000	0.000	0.000	0.000
38	A	44	THR	0	0.009	0.004	23.193	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	45	LEU	0	0.005	0.002	24.985	0.026	0.026	0.000	0.000	0.000	0.000
40	A	46	LYS	1	0.978	0.986	28.364	0.132	0.132	0.000	0.000	0.000	0.000
41	A	47	ASN	0	-0.059	-0.045	29.711	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	48	GLY	0	0.051	0.035	27.902	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	49	ARG	1	0.933	0.975	25.331	0.183	0.183	0.000	0.000	0.000	0.000
44	A	50	LYS	1	0.856	0.917	18.810	0.384	0.384	0.000	0.000	0.000	0.000
45	A	51	ILE	0	-0.035	-0.015	21.672	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	53	LEU	0	-0.007	-0.005	20.273	0.017	0.017	0.000	0.000	0.000	0.000
47	A	54	ASP	-1	-0.821	-0.898	20.861	-0.140	-0.140	0.000	0.000	0.000	0.000
48	A	55	LEU	0	0.034	0.012	18.323	0.017	0.017	0.000	0.000	0.000	0.000
49	A	56	GLN	0	0.038	0.024	20.902	0.015	0.015	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.018	0.003	23.380	0.012	0.012	0.000	0.000	0.000	0.000
51	A	58	LEU	0	-0.032	-0.010	24.772	0.008	0.008	0.000	0.000	0.000	0.000
52	A	59	LEU	0	0.015	-0.005	22.278	0.008	0.008	0.000	0.000	0.000	0.000
53	A	60	TYR	0	-0.026	-0.037	26.466	0.005	0.005	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.834	0.911	29.087	0.049	0.049	0.000	0.000	0.000	0.000
55	A	62	LYS	1	0.792	0.859	29.466	0.045	0.045	0.000	0.000	0.000	0.000
56	A	63	ILE	0	0.015	0.026	27.376	0.003	0.003	0.000	0.000	0.000	0.000
57	A	64	ILE	0	0.021	0.007	29.424	0.003	0.003	0.000	0.000	0.000	0.000
58	A	65	LYS	1	0.794	0.878	32.522	0.021	0.021	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.833	-0.900	34.523	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	67	HIS	0	-0.025	0.000	33.934	0.004	0.004	0.000	0.000	0.000	0.000
61	A	68	LEU	0	-0.034	-0.009	32.643	0.005	0.005	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.744	-0.826	35.418	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	70	SER	0	-0.012	0.006	38.715	-0.001	-0.001	0.000	0.000	0.000	0.000

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