FMO DATABASE

FMODB ID: KR193

Calculation Name: 3HLS-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HLS

Chain ID: A

ChEMBL ID:

UniProt ID: P20595

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	66
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-290960.047053
FMO2-HF: Nuclear repulsion	264347.567708
FMO2-HF: Total energy	-26612.479345
FMO2-MP2: Total energy	-26690.017614

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:344:GLY )

Summations of interaction energy for fragment #1(A:344: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.
0.171	1.987	0.001	-1.006	-0.811	0.004

Interaction energy analysis for fragmet #1(A:344:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.020

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	346	HIS	0	-0.005	-0.005	3.612	-0.020	1.796	0.001	-1.006	-0.811	0.004
4	A	347	MET	0	0.002	0.024	6.462	0.461	0.461	0.000	0.000	0.000	0.000
5	A	348	ALA	0	0.017	0.015	9.468	0.204	0.204	0.000	0.000	0.000	0.000
6	A	349	THR	0	0.034	-0.008	11.445	0.027	0.027	0.000	0.000	0.000	0.000
7	A	350	ARG	1	0.975	0.988	14.892	0.589	0.589	0.000	0.000	0.000	0.000
8	A	351	ASP	-1	-0.857	-0.933	12.135	-0.931	-0.931	0.000	0.000	0.000	0.000
9	A	352	LEU	0	0.006	-0.001	14.157	0.038	0.038	0.000	0.000	0.000	0.000
10	A	353	VAL	0	-0.011	-0.007	15.674	0.049	0.049	0.000	0.000	0.000	0.000
11	A	354	LEU	0	-0.001	-0.010	18.227	0.030	0.030	0.000	0.000	0.000	0.000
12	A	355	LEU	0	0.010	0.028	15.437	0.015	0.015	0.000	0.000	0.000	0.000
13	A	356	GLY	0	0.007	0.002	18.854	0.034	0.034	0.000	0.000	0.000	0.000
14	A	357	GLU	-1	-0.924	-0.991	21.413	-0.196	-0.196	0.000	0.000	0.000	0.000
15	A	358	GLN	0	-0.008	-0.001	21.011	0.026	0.026	0.000	0.000	0.000	0.000
16	A	359	PHE	0	0.028	0.009	19.038	0.016	0.016	0.000	0.000	0.000	0.000
17	A	360	ARG	1	0.883	0.958	24.089	0.213	0.213	0.000	0.000	0.000	0.000
18	A	361	GLU	-1	-0.888	-0.949	26.661	-0.176	-0.176	0.000	0.000	0.000	0.000
19	A	362	GLU	-1	-0.942	-0.971	24.331	-0.268	-0.268	0.000	0.000	0.000	0.000
20	A	363	TYR	0	-0.015	-0.013	26.372	0.011	0.011	0.000	0.000	0.000	0.000
21	A	364	LYS	1	0.852	0.935	30.161	0.181	0.181	0.000	0.000	0.000	0.000
22	A	365	LEU	0	0.020	0.023	30.166	0.009	0.009	0.000	0.000	0.000	0.000
23	A	366	THR	0	0.022	-0.006	30.639	0.006	0.006	0.000	0.000	0.000	0.000
24	A	367	GLN	0	0.006	0.018	33.578	0.004	0.004	0.000	0.000	0.000	0.000
25	A	368	GLU	-1	-0.957	-0.980	36.069	-0.118	-0.118	0.000	0.000	0.000	0.000
26	A	369	LEU	0	-0.022	-0.026	34.195	0.007	0.007	0.000	0.000	0.000	0.000
27	A	370	GLU	-1	-0.939	-0.964	35.464	-0.105	-0.105	0.000	0.000	0.000	0.000
28	A	371	MET	0	-0.005	0.021	39.348	0.009	0.009	0.000	0.000	0.000	0.000
29	A	372	LEU	0	-0.003	-0.018	40.146	0.007	0.007	0.000	0.000	0.000	0.000
30	A	373	THR	0	-0.030	-0.019	40.695	0.005	0.005	0.000	0.000	0.000	0.000
31	A	374	ASP	-1	-0.865	-0.922	43.344	-0.074	-0.074	0.000	0.000	0.000	0.000
32	A	375	ARG	1	0.877	0.934	45.365	0.073	0.073	0.000	0.000	0.000	0.000
33	A	376	LEU	0	0.008	0.012	44.497	0.005	0.005	0.000	0.000	0.000	0.000
34	A	377	GLN	0	0.033	0.011	46.141	0.003	0.003	0.000	0.000	0.000	0.000
35	A	378	LEU	0	-0.014	-0.005	49.155	0.004	0.004	0.000	0.000	0.000	0.000
36	A	379	THR	0	-0.062	-0.043	50.938	0.003	0.003	0.000	0.000	0.000	0.000
37	A	380	LEU	0	-0.025	-0.013	49.646	0.003	0.003	0.000	0.000	0.000	0.000
38	A	381	ARG	1	0.827	0.906	53.364	0.048	0.048	0.000	0.000	0.000	0.000
39	A	382	ALA	0	0.038	0.024	55.289	0.002	0.002	0.000	0.000	0.000	0.000
40	A	383	LEU	0	0.001	0.002	56.131	0.002	0.002	0.000	0.000	0.000	0.000
41	A	384	GLU	-1	-0.865	-0.908	57.416	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	385	ASP	-1	-0.868	-0.955	59.151	-0.041	-0.041	0.000	0.000	0.000	0.000
43	A	386	GLU	-1	-0.911	-0.953	61.170	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	387	LYS	1	0.940	0.962	59.850	0.047	0.047	0.000	0.000	0.000	0.000
45	A	388	LYS	1	0.906	0.960	63.335	0.039	0.039	0.000	0.000	0.000	0.000
46	A	389	LYS	1	0.905	0.959	65.397	0.038	0.038	0.000	0.000	0.000	0.000
47	A	390	THR	0	-0.001	-0.008	65.976	0.001	0.001	0.000	0.000	0.000	0.000
48	A	391	ASP	-1	-0.913	-0.952	66.788	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	392	THR	0	-0.042	-0.027	68.810	0.002	0.002	0.000	0.000	0.000	0.000
50	A	393	LEU	0	-0.021	-0.013	71.328	0.001	0.001	0.000	0.000	0.000	0.000
51	A	394	LEU	0	0.008	0.006	69.521	0.001	0.001	0.000	0.000	0.000	0.000
52	A	395	TYR	0	0.011	0.000	69.583	0.001	0.001	0.000	0.000	0.000	0.000
53	A	396	SER	0	-0.123	-0.062	74.772	0.001	0.001	0.000	0.000	0.000	0.000
54	A	397	VAL	0	0.006	0.011	76.498	0.001	0.001	0.000	0.000	0.000	0.000
55	A	398	LEU	0	-0.042	-0.002	75.803	0.001	0.001	0.000	0.000	0.000	0.000
56	A	399	PRO	0	0.008	-0.002	79.955	0.000	0.000	0.000	0.000	0.000	0.000
57	A	400	PRO	0	0.044	0.011	80.927	0.000	0.000	0.000	0.000	0.000	0.000
58	A	401	SER	0	-0.033	-0.017	80.501	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	402	VAL	0	0.080	0.043	78.576	0.000	0.000	0.000	0.000	0.000	0.000
60	A	403	ALA	0	0.028	0.017	76.521	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	404	ASN	0	-0.079	-0.055	75.862	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	405	GLU	-1	-0.928	-0.963	76.539	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	406	LEU	0	0.007	-0.004	73.319	0.000	0.000	0.000	0.000	0.000	0.000
64	A	407	ARG	1	0.887	0.958	72.021	0.027	0.027	0.000	0.000	0.000	0.000
65	A	408	HIS	0	-0.023	0.002	71.648	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	1	NME	0	-0.052	-0.009	70.307	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:344:GLY )