FMO DATABASE

FMODB ID: 4358N

Calculation Name: 3HLS-A-Xray372

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: 2023-06-19

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	65
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-290101.190274
FMO2-HF: Nuclear repulsion	263507.893397
FMO2-HF: Total energy	-26593.296877
FMO2-MP2: Total energy	-26670.72136

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.
0.038	1.889	-0.002	-1.018	-0.832	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 : 0.035 / q_NPA : 0.019

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	346	HIS	0	-0.006	-0.006	3.605	-0.103	1.748	-0.002	-1.018	-0.832	0.004
4	A	347	MET	0	0.001	0.024	6.462	0.442	0.442	0.000	0.000	0.000	0.000
5	A	348	ALA	0	0.017	0.016	9.470	0.198	0.198	0.000	0.000	0.000	0.000
6	A	349	THR	0	0.033	-0.009	11.445	0.022	0.022	0.000	0.000	0.000	0.000
7	A	350	ARG	1	0.976	0.988	14.892	0.593	0.593	0.000	0.000	0.000	0.000
8	A	351	ASP	-1	-0.857	-0.933	12.135	-0.940	-0.940	0.000	0.000	0.000	0.000
9	A	352	LEU	0	0.004	-0.002	14.157	0.036	0.036	0.000	0.000	0.000	0.000
10	A	353	VAL	0	-0.009	-0.006	15.674	0.047	0.047	0.000	0.000	0.000	0.000
11	A	354	LEU	0	-0.001	-0.010	18.228	0.030	0.030	0.000	0.000	0.000	0.000
12	A	355	LEU	0	0.009	0.027	15.437	0.016	0.016	0.000	0.000	0.000	0.000
13	A	356	GLY	0	0.005	0.001	18.854	0.032	0.032	0.000	0.000	0.000	0.000
14	A	357	GLU	-1	-0.922	-0.990	21.414	-0.199	-0.199	0.000	0.000	0.000	0.000
15	A	358	GLN	0	-0.009	-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	19.039	0.015	0.015	0.000	0.000	0.000	0.000
17	A	360	ARG	1	0.883	0.958	24.090	0.215	0.215	0.000	0.000	0.000	0.000
18	A	361	GLU	-1	-0.889	-0.950	26.661	-0.178	-0.178	0.000	0.000	0.000	0.000
19	A	362	GLU	-1	-0.940	-0.970	24.331	-0.273	-0.273	0.000	0.000	0.000	0.000
20	A	363	TYR	0	-0.018	-0.014	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	0.183	0.183	0.000	0.000	0.000	0.000
22	A	365	LEU	0	0.020	0.023	30.166	0.010	0.010	0.000	0.000	0.000	0.000
23	A	366	THR	0	0.022	-0.006	30.640	0.006	0.006	0.000	0.000	0.000	0.000
24	A	367	GLN	0	0.005	0.018	33.578	0.004	0.004	0.000	0.000	0.000	0.000
25	A	368	GLU	-1	-0.956	-0.979	36.069	-0.119	-0.119	0.000	0.000	0.000	0.000
26	A	369	LEU	0	-0.021	-0.026	34.196	0.007	0.007	0.000	0.000	0.000	0.000
27	A	370	GLU	-1	-0.940	-0.965	35.464	-0.107	-0.107	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	-0.866	-0.922	43.345	-0.076	-0.076	0.000	0.000	0.000	0.000
32	A	375	ARG	1	0.876	0.934	45.366	0.074	0.074	0.000	0.000	0.000	0.000
33	A	376	LEU	0	0.009	0.012	44.497	0.005	0.005	0.000	0.000	0.000	0.000
34	A	377	GLN	0	0.033	0.010	46.140	0.003	0.003	0.000	0.000	0.000	0.000
35	A	378	LEU	0	-0.013	-0.005	49.156	0.004	0.004	0.000	0.000	0.000	0.000
36	A	379	THR	0	-0.061	-0.043	50.938	0.003	0.003	0.000	0.000	0.000	0.000
37	A	380	LEU	0	-0.026	-0.013	49.647	0.003	0.003	0.000	0.000	0.000	0.000
38	A	381	ARG	1	0.826	0.905	53.364	0.049	0.049	0.000	0.000	0.000	0.000
39	A	382	ALA	0	0.039	0.024	55.289	0.002	0.002	0.000	0.000	0.000	0.000
40	A	383	LEU	0	0.000	0.002	56.132	0.002	0.002	0.000	0.000	0.000	0.000
41	A	384	GLU	-1	-0.865	-0.908	57.417	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	385	ASP	-1	-0.868	-0.955	59.151	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	386	GLU	-1	-0.910	-0.953	61.171	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	387	LYS	1	0.938	0.961	59.850	0.048	0.048	0.000	0.000	0.000	0.000
45	A	388	LYS	1	0.906	0.960	63.334	0.040	0.040	0.000	0.000	0.000	0.000
46	A	389	LYS	1	0.905	0.959	65.397	0.039	0.039	0.000	0.000	0.000	0.000
47	A	390	THR	0	0.000	-0.007	65.977	0.001	0.001	0.000	0.000	0.000	0.000
48	A	391	ASP	-1	-0.913	-0.952	66.789	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	392	THR	0	-0.041	-0.027	68.810	0.002	0.002	0.000	0.000	0.000	0.000
50	A	393	LEU	0	-0.021	-0.014	71.328	0.001	0.001	0.000	0.000	0.000	0.000
51	A	394	LEU	0	0.006	0.005	69.522	0.001	0.001	0.000	0.000	0.000	0.000
52	A	395	TYR	0	0.014	0.002	69.584	0.001	0.001	0.000	0.000	0.000	0.000
53	A	396	SER	0	-0.122	-0.063	74.772	0.001	0.001	0.000	0.000	0.000	0.000
54	A	397	VAL	0	0.006	0.011	76.500	0.001	0.001	0.000	0.000	0.000	0.000
55	A	398	LEU	0	-0.041	-0.001	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	80.928	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	0.076	0.041	78.576	0.000	0.000	0.000	0.000	0.000	0.000
60	A	403	ALA	0	0.030	0.017	76.522	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	404	ASN	0	-0.081	-0.056	75.863	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	405	GLU	-1	-0.932	-0.967	76.540	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	406	LEU	0	-0.021	-0.016	73.319	0.000	0.000	0.000	0.000	0.000	0.000
64	A	407	ARG	1	0.885	0.956	72.020	0.027	0.027	0.000	0.000	0.000	0.000
65	A	408	HIS	0	-0.031	0.015	71.513	-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:344:GLY)