FMO DATABASE

FMODB ID: KGR43

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

Total energy (hartree)

FMO2-HF: Electronic energy	-337992.642046
FMO2-HF: Nuclear repulsion	312259.196124
FMO2-HF: Total energy	-25733.445922
FMO2-MP2: Total energy	-25806.678468

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.
-0.283	1.768	0.012	-1.097	-0.966	0.004

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 : 0.027 / q_NPA : 0.007

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	-0.065	-0.024	3.232	0.299	2.143	0.014	-1.004	-0.854	0.004
4	A	9	GLN	0	0.037	0.022	4.230	-0.989	-0.995	-0.001	-0.037	0.044	0.000
5	A	10	CYS	0	-0.099	-0.047	5.443	-0.031	-0.031	0.000	0.000	0.000	0.000
6	A	11	LEU	0	0.032	0.010	9.816	-0.056	-0.056	0.000	0.000	0.000	0.000
7	A	12	CYS	0	-0.057	-0.030	12.767	0.051	0.051	0.000	0.000	0.000	0.000
8	A	13	VAL	0	0.063	0.040	14.368	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	14	LYS	1	0.944	0.963	16.273	0.307	0.307	0.000	0.000	0.000	0.000
10	A	15	THR	0	0.006	0.006	18.719	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.046	-0.021	21.224	0.010	0.010	0.000	0.000	0.000	0.000
12	A	17	SER	0	0.044	0.008	24.885	0.005	0.005	0.000	0.000	0.000	0.000
13	A	18	GLN	0	-0.019	-0.007	27.436	0.007	0.007	0.000	0.000	0.000	0.000
14	A	19	VAL	0	0.039	0.020	27.851	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	20	ARG	1	0.967	0.976	30.578	0.065	0.065	0.000	0.000	0.000	0.000
16	A	21	PRO	0	0.047	0.016	31.533	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	22	ARG	1	0.967	0.987	32.619	0.051	0.051	0.000	0.000	0.000	0.000
18	A	23	HIS	0	-0.012	-0.006	31.783	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	24	ILE	0	-0.041	-0.013	27.198	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	25	THR	0	-0.036	-0.022	28.772	0.005	0.005	0.000	0.000	0.000	0.000
21	A	26	SER	0	-0.006	-0.004	24.152	0.005	0.005	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.000	-0.009	23.629	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	28	GLU	-1	-0.905	-0.939	17.127	-0.211	-0.211	0.000	0.000	0.000	0.000
24	A	29	VAL	0	-0.021	-0.014	18.309	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	30	ILE	0	0.014	0.015	12.277	0.020	0.020	0.000	0.000	0.000	0.000
26	A	31	LYS	1	0.962	0.967	14.167	-0.192	-0.192	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.023	0.015	11.687	-0.047	-0.047	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.018	-0.031	8.947	0.014	0.014	0.000	0.000	0.000	0.000
29	A	34	PRO	0	0.003	0.000	4.348	-0.197	-0.135	-0.001	-0.012	-0.050	0.000
30	A	35	HIS	0	0.016	0.032	4.257	-0.016	0.135	0.000	-0.044	-0.106	0.000
31	A	37	PRO	0	0.054	0.044	7.999	0.198	0.198	0.000	0.000	0.000	0.000
32	A	38	THR	0	0.013	-0.009	10.175	0.053	0.053	0.000	0.000	0.000	0.000
33	A	39	ALA	0	-0.025	-0.012	12.869	-0.051	-0.051	0.000	0.000	0.000	0.000
34	A	40	GLN	0	0.056	0.029	11.636	-0.098	-0.098	0.000	0.000	0.000	0.000
35	A	41	LEU	0	0.014	0.013	16.240	0.022	0.022	0.000	0.000	0.000	0.000
36	A	42	ILE	0	0.035	0.016	15.718	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	43	ALA	0	0.003	0.004	20.093	0.022	0.022	0.000	0.000	0.000	0.000
38	A	44	THR	0	0.021	0.014	23.216	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	45	LEU	0	0.010	-0.002	25.209	0.023	0.023	0.000	0.000	0.000	0.000
40	A	46	LYS	1	1.017	1.017	28.810	0.105	0.105	0.000	0.000	0.000	0.000
41	A	47	ASN	0	-0.083	-0.054	30.287	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	48	GLY	0	0.067	0.037	28.152	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	49	ARG	1	0.925	0.973	26.152	0.149	0.149	0.000	0.000	0.000	0.000
44	A	50	LYS	1	0.995	0.995	19.495	0.315	0.315	0.000	0.000	0.000	0.000
45	A	51	ILE	0	-0.033	-0.012	22.315	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	53	LEU	0	-0.027	-0.014	20.738	0.012	0.012	0.000	0.000	0.000	0.000
47	A	54	ASP	-1	-0.831	-0.912	21.192	-0.077	-0.077	0.000	0.000	0.000	0.000
48	A	55	LEU	0	0.051	0.015	19.093	0.013	0.013	0.000	0.000	0.000	0.000
49	A	56	GLN	0	0.054	0.022	21.304	0.004	0.004	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.026	0.010	23.929	0.008	0.008	0.000	0.000	0.000	0.000
51	A	58	LEU	0	-0.049	-0.029	25.531	0.004	0.004	0.000	0.000	0.000	0.000
52	A	59	LEU	0	0.010	0.002	23.160	0.006	0.006	0.000	0.000	0.000	0.000
53	A	60	TYR	0	0.053	0.023	27.196	0.002	0.002	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.875	0.941	29.809	0.025	0.025	0.000	0.000	0.000	0.000
55	A	62	LYS	1	0.944	0.955	29.615	0.017	0.017	0.000	0.000	0.000	0.000
56	A	63	ILE	0	0.001	0.013	28.404	0.004	0.004	0.000	0.000	0.000	0.000
57	A	64	ILE	0	0.004	0.010	30.271	0.002	0.002	0.000	0.000	0.000	0.000
58	A	65	LYS	1	0.928	0.948	33.032	0.011	0.011	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.959	-0.982	34.934	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	67	HIS	0	-0.040	-0.011	34.494	0.002	0.002	0.000	0.000	0.000	0.000
61	A	68	LEU	0	-0.074	-0.028	33.208	0.005	0.005	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.943	-0.954	36.323	0.010	0.010	0.000	0.000	0.000	0.000
63	A	70	SER	0	-0.016	0.000	39.187	-0.002	-0.002	0.000	0.000	0.000	0.000

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