FMO DATABASE

FMODB ID: YY4M2

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	OptAll
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	-291320.668504
FMO2-HF: Nuclear repulsion	264726.788763
FMO2-HF: Total energy	-26593.879741
FMO2-MP2: Total energy	-26671.334744

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.
0.611	2.511	0.011	-1.031	-0.88	0.003

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 : 0.054 / q_NPA : 0.028

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	0.016	-0.001	3.621	0.508	2.408	0.011	-1.031	-0.880	0.003
4	A	347	MET	0	0.000	0.022	6.564	0.377	0.377	0.000	0.000	0.000	0.000
5	A	348	ALA	0	0.036	0.027	9.867	0.160	0.160	0.000	0.000	0.000	0.000
6	A	349	THR	0	0.021	-0.014	11.711	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	350	ARG	1	0.872	0.927	15.048	0.533	0.533	0.000	0.000	0.000	0.000
8	A	351	ASP	-1	-0.788	-0.887	12.801	-0.674	-0.674	0.000	0.000	0.000	0.000
9	A	352	LEU	0	0.027	0.011	14.308	0.006	0.006	0.000	0.000	0.000	0.000
10	A	353	VAL	0	-0.003	-0.001	15.900	0.034	0.034	0.000	0.000	0.000	0.000
11	A	354	LEU	0	-0.002	-0.009	18.218	0.018	0.018	0.000	0.000	0.000	0.000
12	A	355	LEU	0	-0.012	0.013	15.632	0.006	0.006	0.000	0.000	0.000	0.000
13	A	356	GLY	0	0.013	0.012	19.041	0.023	0.023	0.000	0.000	0.000	0.000
14	A	357	GLU	-1	-0.867	-0.936	21.659	-0.187	-0.187	0.000	0.000	0.000	0.000
15	A	358	GLN	0	-0.063	-0.035	21.089	0.021	0.021	0.000	0.000	0.000	0.000
16	A	359	PHE	0	0.043	0.022	19.261	0.015	0.015	0.000	0.000	0.000	0.000
17	A	360	ARG	1	0.833	0.909	24.577	0.206	0.206	0.000	0.000	0.000	0.000
18	A	361	GLU	-1	-0.855	-0.900	27.001	-0.162	-0.162	0.000	0.000	0.000	0.000
19	A	362	GLU	-1	-0.863	-0.938	24.133	-0.306	-0.306	0.000	0.000	0.000	0.000
20	A	363	TYR	0	-0.006	-0.016	26.321	0.008	0.008	0.000	0.000	0.000	0.000
21	A	364	LYS	1	0.781	0.878	30.383	0.181	0.181	0.000	0.000	0.000	0.000
22	A	365	LEU	0	0.008	0.011	30.096	0.009	0.009	0.000	0.000	0.000	0.000
23	A	366	THR	0	-0.059	-0.039	31.002	0.004	0.004	0.000	0.000	0.000	0.000
24	A	367	GLN	0	0.028	0.020	33.880	0.007	0.007	0.000	0.000	0.000	0.000
25	A	368	GLU	-1	-0.967	-0.981	36.346	-0.119	-0.119	0.000	0.000	0.000	0.000
26	A	369	LEU	0	0.015	-0.003	34.691	0.008	0.008	0.000	0.000	0.000	0.000
27	A	370	GLU	-1	-0.886	-0.926	35.188	-0.127	-0.127	0.000	0.000	0.000	0.000
28	A	371	MET	0	0.003	0.016	39.513	0.009	0.009	0.000	0.000	0.000	0.000
29	A	372	LEU	0	0.013	-0.012	40.555	0.007	0.007	0.000	0.000	0.000	0.000
30	A	373	THR	0	-0.045	-0.029	40.976	0.005	0.005	0.000	0.000	0.000	0.000
31	A	374	ASP	-1	-0.892	-0.939	43.565	-0.084	-0.084	0.000	0.000	0.000	0.000
32	A	375	ARG	1	0.844	0.909	45.827	0.078	0.078	0.000	0.000	0.000	0.000
33	A	376	LEU	0	0.008	0.021	44.825	0.005	0.005	0.000	0.000	0.000	0.000
34	A	377	GLN	0	0.023	0.010	45.219	0.007	0.007	0.000	0.000	0.000	0.000
35	A	378	LEU	0	0.001	0.003	49.529	0.004	0.004	0.000	0.000	0.000	0.000
36	A	379	THR	0	-0.031	-0.033	51.168	0.004	0.004	0.000	0.000	0.000	0.000
37	A	380	LEU	0	-0.021	-0.008	50.146	0.003	0.003	0.000	0.000	0.000	0.000
38	A	381	ARG	1	0.792	0.858	53.648	0.056	0.056	0.000	0.000	0.000	0.000
39	A	382	ALA	0	0.022	0.011	55.533	0.003	0.003	0.000	0.000	0.000	0.000
40	A	383	LEU	0	-0.012	-0.010	56.413	0.002	0.002	0.000	0.000	0.000	0.000
41	A	384	GLU	-1	-0.844	-0.905	57.767	-0.053	-0.053	0.000	0.000	0.000	0.000
42	A	385	ASP	-1	-0.785	-0.856	59.598	-0.046	-0.046	0.000	0.000	0.000	0.000
43	A	386	GLU	-1	-0.775	-0.871	61.642	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	387	LYS	1	0.934	0.969	59.447	0.055	0.055	0.000	0.000	0.000	0.000
45	A	388	LYS	1	0.863	0.922	63.376	0.046	0.046	0.000	0.000	0.000	0.000
46	A	389	LYS	1	0.804	0.900	64.970	0.046	0.046	0.000	0.000	0.000	0.000
47	A	390	THR	0	-0.016	-0.016	66.346	0.001	0.001	0.000	0.000	0.000	0.000
48	A	391	ASP	-1	-0.861	-0.935	67.453	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	392	THR	0	-0.018	-0.026	69.334	0.002	0.002	0.000	0.000	0.000	0.000
50	A	393	LEU	0	-0.028	-0.006	71.694	0.001	0.001	0.000	0.000	0.000	0.000
51	A	394	LEU	0	0.003	0.001	69.741	0.001	0.001	0.000	0.000	0.000	0.000
52	A	395	TYR	0	-0.007	-0.005	70.667	0.001	0.001	0.000	0.000	0.000	0.000
53	A	396	SER	0	-0.114	-0.059	75.264	0.001	0.001	0.000	0.000	0.000	0.000
54	A	397	VAL	0	-0.010	-0.002	76.932	0.001	0.001	0.000	0.000	0.000	0.000
55	A	398	LEU	0	-0.024	0.006	76.171	0.001	0.001	0.000	0.000	0.000	0.000
56	A	399	PRO	0	0.014	-0.003	80.338	0.000	0.000	0.000	0.000	0.000	0.000
57	A	400	PRO	0	0.036	0.007	81.229	0.000	0.000	0.000	0.000	0.000	0.000
58	A	401	SER	0	-0.002	0.005	80.970	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	402	VAL	0	0.046	0.023	78.828	0.000	0.000	0.000	0.000	0.000	0.000
60	A	403	ALA	0	0.012	0.005	77.130	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	404	ASN	0	-0.031	-0.032	76.253	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	405	GLU	-1	-0.928	-0.960	76.733	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	406	LEU	0	-0.013	-0.017	73.810	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	407	ARG	1	0.834	0.938	71.638	0.034	0.034	0.000	0.000	0.000	0.000
65	A	408	HIS	0	-0.088	-0.018	72.394	-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)