FMO DATABASE

FMODB ID: 5348Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-290470.412784
FMO2-HF: Nuclear repulsion	263876.642907
FMO2-HF: Total energy	-26593.769877
FMO2-MP2: Total energy	-26671.214409

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.
0.219	2.207	0.001	-1.104	-0.885	0.005

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 : 0.044 / q_NPA : 0.024

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	0.004	-0.007	3.282	-0.048	1.940	0.001	-1.104	-0.885	0.005
4	A	347	MET	0	-0.006	0.017	6.462	0.436	0.436	0.000	0.000	0.000	0.000
5	A	348	ALA	0	0.026	0.020	9.482	0.192	0.192	0.000	0.000	0.000	0.000
6	A	349	THR	0	0.033	-0.008	11.445	0.018	0.018	0.000	0.000	0.000	0.000
7	A	350	ARG	1	0.890	0.939	14.892	0.656	0.656	0.000	0.000	0.000	0.000
8	A	351	ASP	-1	-0.799	-0.902	12.393	-0.862	-0.862	0.000	0.000	0.000	0.000
9	A	352	LEU	0	0.020	0.011	14.130	0.033	0.033	0.000	0.000	0.000	0.000
10	A	353	VAL	0	-0.008	-0.007	15.674	0.046	0.046	0.000	0.000	0.000	0.000
11	A	354	LEU	0	0.000	-0.006	18.082	0.031	0.031	0.000	0.000	0.000	0.000
12	A	355	LEU	0	-0.003	0.021	15.440	0.014	0.014	0.000	0.000	0.000	0.000
13	A	356	GLY	0	0.010	0.005	18.854	0.031	0.031	0.000	0.000	0.000	0.000
14	A	357	GLU	-1	-0.854	-0.933	21.414	-0.194	-0.194	0.000	0.000	0.000	0.000
15	A	358	GLN	0	-0.038	-0.015	20.999	0.020	0.020	0.000	0.000	0.000	0.000
16	A	359	PHE	0	0.025	0.006	18.713	0.015	0.015	0.000	0.000	0.000	0.000
17	A	360	ARG	1	0.815	0.901	24.091	0.212	0.212	0.000	0.000	0.000	0.000
18	A	361	GLU	-1	-0.853	-0.906	26.657	-0.171	-0.171	0.000	0.000	0.000	0.000
19	A	362	GLU	-1	-0.900	-0.954	24.179	-0.281	-0.281	0.000	0.000	0.000	0.000
20	A	363	TYR	0	-0.012	-0.010	26.171	0.010	0.010	0.000	0.000	0.000	0.000
21	A	364	LYS	1	0.825	0.897	30.163	0.182	0.182	0.000	0.000	0.000	0.000
22	A	365	LEU	0	0.010	0.019	30.060	0.010	0.010	0.000	0.000	0.000	0.000
23	A	366	THR	0	0.000	-0.012	30.746	0.006	0.006	0.000	0.000	0.000	0.000
24	A	367	GLN	0	0.005	0.020	33.579	0.004	0.004	0.000	0.000	0.000	0.000
25	A	368	GLU	-1	-0.967	-0.983	36.071	-0.115	-0.115	0.000	0.000	0.000	0.000
26	A	369	LEU	0	-0.008	-0.018	34.210	0.007	0.007	0.000	0.000	0.000	0.000
27	A	370	GLU	-1	-0.917	-0.953	35.137	-0.107	-0.107	0.000	0.000	0.000	0.000
28	A	371	MET	0	0.004	0.019	39.349	0.009	0.009	0.000	0.000	0.000	0.000
29	A	372	LEU	0	0.003	-0.012	40.244	0.007	0.007	0.000	0.000	0.000	0.000
30	A	373	THR	0	-0.040	-0.031	40.669	0.005	0.005	0.000	0.000	0.000	0.000
31	A	374	ASP	-1	-0.875	-0.927	43.346	-0.072	-0.072	0.000	0.000	0.000	0.000
32	A	375	ARG	1	0.864	0.931	45.367	0.072	0.072	0.000	0.000	0.000	0.000
33	A	376	LEU	0	0.008	0.013	44.420	0.005	0.005	0.000	0.000	0.000	0.000
34	A	377	GLN	0	0.024	0.011	45.888	0.005	0.005	0.000	0.000	0.000	0.000
35	A	378	LEU	0	-0.006	0.004	49.157	0.004	0.004	0.000	0.000	0.000	0.000
36	A	379	THR	0	-0.048	-0.051	50.884	0.003	0.003	0.000	0.000	0.000	0.000
37	A	380	LEU	0	-0.024	-0.011	49.603	0.003	0.003	0.000	0.000	0.000	0.000
38	A	381	ARG	1	0.799	0.871	53.363	0.047	0.047	0.000	0.000	0.000	0.000
39	A	382	ALA	0	0.024	0.012	55.290	0.002	0.002	0.000	0.000	0.000	0.000
40	A	383	LEU	0	-0.007	-0.002	56.070	0.002	0.002	0.000	0.000	0.000	0.000
41	A	384	GLU	-1	-0.845	-0.901	57.296	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	385	ASP	-1	-0.796	-0.873	59.152	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	386	GLU	-1	-0.785	-0.891	61.172	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	387	LYS	1	0.937	0.958	59.342	0.047	0.047	0.000	0.000	0.000	0.000
45	A	388	LYS	1	0.859	0.930	62.973	0.039	0.039	0.000	0.000	0.000	0.000
46	A	389	LYS	1	0.810	0.904	64.603	0.040	0.040	0.000	0.000	0.000	0.000
47	A	390	THR	0	-0.020	-0.018	66.002	0.001	0.001	0.000	0.000	0.000	0.000
48	A	391	ASP	-1	-0.901	-0.946	66.844	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	392	THR	0	-0.017	-0.025	68.812	0.001	0.001	0.000	0.000	0.000	0.000
50	A	393	LEU	0	-0.024	-0.011	71.332	0.001	0.001	0.000	0.000	0.000	0.000
51	A	394	LEU	0	-0.002	0.004	69.480	0.001	0.001	0.000	0.000	0.000	0.000
52	A	395	TYR	0	0.013	0.002	69.862	0.001	0.001	0.000	0.000	0.000	0.000
53	A	396	SER	0	-0.112	-0.059	74.773	0.001	0.001	0.000	0.000	0.000	0.000
54	A	397	VAL	0	-0.005	0.003	76.500	0.001	0.001	0.000	0.000	0.000	0.000
55	A	398	LEU	0	-0.041	-0.001	75.888	0.001	0.001	0.000	0.000	0.000	0.000
56	A	399	PRO	0	0.015	0.000	79.956	0.000	0.000	0.000	0.000	0.000	0.000
57	A	400	PRO	0	0.044	0.009	80.913	0.000	0.000	0.000	0.000	0.000	0.000
58	A	401	SER	0	-0.020	-0.006	80.502	0.000	0.000	0.000	0.000	0.000	0.000
59	A	402	VAL	0	0.057	0.030	78.535	0.000	0.000	0.000	0.000	0.000	0.000
60	A	403	ALA	0	0.028	0.021	76.629	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	404	ASN	0	-0.056	-0.047	75.864	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	405	GLU	-1	-0.931	-0.964	76.541	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	406	LEU	0	0.001	-0.008	73.388	0.000	0.000	0.000	0.000	0.000	0.000
64	A	407	ARG	1	0.860	0.952	72.015	0.027	0.027	0.000	0.000	0.000	0.000
65	A	408	HIS	0	-0.082	-0.014	71.650	-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)