FMO DATABASE

FMODB ID: 4JN1N

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	OptHSide
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	-338367.240642
FMO2-HF: Nuclear repulsion	312633.332468
FMO2-HF: Total energy	-25733.908174
FMO2-MP2: Total energy	-25807.141896

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.
-0.121	1.86	0.012	-1.063	-0.929	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 : 0.026 / 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	-0.052	-0.020	3.231	0.480	2.261	0.014	-0.971	-0.823	0.004
4	A	9	GLN	0	0.027	0.017	4.201	-0.983	-0.994	-0.001	-0.040	0.051	0.000
5	A	10	CYS	0	-0.105	-0.056	5.441	-0.069	-0.069	0.000	0.000	0.000	0.000
6	A	11	LEU	0	0.033	0.012	9.813	-0.066	-0.066	0.000	0.000	0.000	0.000
7	A	12	CYS	0	-0.051	-0.019	12.746	0.043	0.043	0.000	0.000	0.000	0.000
8	A	13	VAL	0	0.062	0.036	14.355	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	14	LYS	1	0.945	0.968	16.243	0.290	0.290	0.000	0.000	0.000	0.000
10	A	15	THR	0	0.000	0.001	18.727	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.050	-0.023	21.227	0.008	0.008	0.000	0.000	0.000	0.000
12	A	17	SER	0	0.042	0.004	24.889	0.006	0.006	0.000	0.000	0.000	0.000
13	A	18	GLN	0	-0.030	-0.011	27.453	0.006	0.006	0.000	0.000	0.000	0.000
14	A	19	VAL	0	0.040	0.018	27.818	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	20	ARG	1	0.989	0.996	30.590	0.054	0.054	0.000	0.000	0.000	0.000
16	A	21	PRO	0	0.045	0.010	31.534	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	22	ARG	1	0.958	0.982	32.617	0.042	0.042	0.000	0.000	0.000	0.000
18	A	23	HIS	0	-0.014	-0.010	31.872	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	24	ILE	0	-0.037	-0.014	27.202	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	25	THR	0	0.004	0.004	28.311	0.007	0.007	0.000	0.000	0.000	0.000
21	A	26	SER	0	0.010	-0.003	24.251	0.002	0.002	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.042	-0.021	23.639	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	28	GLU	-1	-0.858	-0.917	17.235	-0.216	-0.216	0.000	0.000	0.000	0.000
24	A	29	VAL	0	0.001	-0.003	18.316	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	30	ILE	0	0.000	0.008	12.249	0.022	0.022	0.000	0.000	0.000	0.000
26	A	31	LYS	1	0.967	0.971	14.092	-0.211	-0.211	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.019	0.014	11.696	-0.044	-0.044	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.010	-0.028	8.944	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	34	PRO	0	0.006	0.000	4.348	-0.218	-0.153	-0.001	-0.012	-0.051	0.000
30	A	35	HIS	0	0.012	0.033	4.256	0.259	0.405	0.000	-0.040	-0.106	0.000
31	A	37	PRO	0	0.058	0.045	7.973	0.171	0.171	0.000	0.000	0.000	0.000
32	A	38	THR	0	0.015	0.001	10.262	0.033	0.033	0.000	0.000	0.000	0.000
33	A	39	ALA	0	-0.027	-0.013	12.934	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	40	GLN	0	0.050	0.014	11.309	-0.121	-0.121	0.000	0.000	0.000	0.000
35	A	41	LEU	0	0.014	0.009	16.238	0.019	0.019	0.000	0.000	0.000	0.000
36	A	42	ILE	0	0.030	0.012	15.577	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	43	ALA	0	0.005	0.006	20.091	0.021	0.021	0.000	0.000	0.000	0.000
38	A	44	THR	0	0.019	0.005	23.752	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	45	LEU	0	-0.003	-0.001	25.206	0.022	0.022	0.000	0.000	0.000	0.000
40	A	46	LYS	1	1.028	1.018	28.807	0.102	0.102	0.000	0.000	0.000	0.000
41	A	47	ASN	0	-0.088	-0.059	30.254	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	48	GLY	0	0.064	0.038	28.147	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	49	ARG	1	0.935	0.981	25.920	0.140	0.140	0.000	0.000	0.000	0.000
44	A	50	LYS	1	0.931	0.963	18.926	0.275	0.275	0.000	0.000	0.000	0.000
45	A	51	ILE	0	-0.049	-0.021	22.268	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	53	LEU	0	-0.022	-0.010	20.743	0.010	0.010	0.000	0.000	0.000	0.000
47	A	54	ASP	-1	-0.825	-0.912	21.222	-0.050	-0.050	0.000	0.000	0.000	0.000
48	A	55	LEU	0	0.050	0.017	19.101	0.011	0.011	0.000	0.000	0.000	0.000
49	A	56	GLN	0	0.045	0.020	21.387	0.010	0.010	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.030	0.014	23.988	0.006	0.006	0.000	0.000	0.000	0.000
51	A	58	LEU	0	-0.040	-0.021	25.531	0.002	0.002	0.000	0.000	0.000	0.000
52	A	59	LEU	0	0.016	0.003	23.147	0.004	0.004	0.000	0.000	0.000	0.000
53	A	60	TYR	0	-0.012	-0.016	27.265	0.001	0.001	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.852	0.917	29.874	0.008	0.008	0.000	0.000	0.000	0.000
55	A	62	LYS	1	0.804	0.873	29.725	0.000	0.000	0.000	0.000	0.000	0.000
56	A	63	ILE	0	-0.001	0.008	28.252	0.003	0.003	0.000	0.000	0.000	0.000
57	A	64	ILE	0	0.012	0.012	29.957	0.001	0.001	0.000	0.000	0.000	0.000
58	A	65	LYS	1	0.790	0.871	33.109	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.818	-0.899	35.003	0.000	0.000	0.000	0.000	0.000	0.000
60	A	67	HIS	0	-0.020	0.003	34.760	0.002	0.002	0.000	0.000	0.000	0.000
61	A	68	LEU	0	-0.050	-0.015	33.434	0.004	0.004	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.776	-0.849	36.012	0.020	0.020	0.000	0.000	0.000	0.000
63	A	70	SER	0	-0.006	0.010	39.263	-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)