FMO DATABASE

FMODB ID: 39NNL

Calculation Name: 5HL8-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HL8

Chain ID: D

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-21

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	68
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-396900.18398
FMO2-HF: Nuclear repulsion	370894.598575
FMO2-HF: Total energy	-26005.585406
FMO2-MP2: Total energy	-26083.552178

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(D:317:PRO)

Summations of interaction energy for fragment #1(D:317:PRO)

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.
-22.428	-13.478	3.053	-4.89	-7.112	-0.034

Interaction energy analysis for fragmet #1(D:317:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / 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

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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	D	319	VAL	0	0.057	0.015	3.274	-2.686	-0.006	0.051	-1.203	-1.527	0.005
4	D	320	ASP	-1	-0.825	-0.912	2.248	-13.284	-7.873	2.996	-3.470	-4.938	-0.040
5	D	321	ARG	1	0.797	0.891	3.677	-5.149	-4.290	0.006	-0.217	-0.647	0.001
6	D	322	LEU	0	0.019	0.019	6.151	-0.259	-0.259	0.000	0.000	0.000	0.000
7	D	323	SER	0	0.032	0.017	6.982	0.000	0.000	0.000	0.000	0.000	0.000
8	D	324	ALA	0	-0.014	-0.007	8.139	-0.005	-0.005	0.000	0.000	0.000	0.000
9	D	325	LEU	0	-0.001	-0.006	9.938	-0.039	-0.039	0.000	0.000	0.000	0.000
10	D	326	GLN	0	0.027	0.001	11.501	-0.029	-0.029	0.000	0.000	0.000	0.000
11	D	327	ASN	0	0.013	0.011	11.977	-0.026	-0.026	0.000	0.000	0.000	0.000
12	D	328	ILE	0	0.007	0.019	13.169	-0.004	-0.004	0.000	0.000	0.000	0.000
13	D	329	LEU	0	-0.018	-0.021	15.467	-0.017	-0.017	0.000	0.000	0.000	0.000
14	D	330	SER	0	-0.078	-0.023	17.296	-0.024	-0.024	0.000	0.000	0.000	0.000
15	D	331	GLU	-1	-0.894	-0.946	18.309	0.029	0.029	0.000	0.000	0.000	0.000
16	D	332	THR	0	-0.118	-0.064	20.252	0.002	0.002	0.000	0.000	0.000	0.000
17	D	333	PRO	0	0.060	0.037	22.593	0.007	0.007	0.000	0.000	0.000	0.000
18	D	334	GLY	0	-0.029	-0.029	25.155	0.005	0.005	0.000	0.000	0.000	0.000
19	D	335	ILE	0	-0.007	0.009	20.828	0.007	0.007	0.000	0.000	0.000	0.000
20	D	336	ARG	1	0.941	0.969	21.886	-0.108	-0.108	0.000	0.000	0.000	0.000
21	D	337	LEU	0	0.020	0.014	15.343	0.011	0.011	0.000	0.000	0.000	0.000
22	D	338	ARG	1	0.840	0.912	19.774	-0.168	-0.168	0.000	0.000	0.000	0.000
23	D	339	ALA	0	0.038	0.021	18.701	-0.014	-0.014	0.000	0.000	0.000	0.000
24	D	340	LEU	0	-0.003	-0.002	11.947	0.023	0.023	0.000	0.000	0.000	0.000
25	D	341	SER	0	0.012	0.019	13.871	-0.023	-0.023	0.000	0.000	0.000	0.000
26	D	342	TRP	0	0.017	-0.003	6.384	0.058	0.058	0.000	0.000	0.000	0.000
27	D	343	ASP	-1	-0.872	-0.937	11.135	0.535	0.535	0.000	0.000	0.000	0.000
28	D	344	ALA	0	0.026	0.006	8.947	0.125	0.125	0.000	0.000	0.000	0.000
29	D	345	ALA	0	-0.018	-0.007	9.942	0.042	0.042	0.000	0.000	0.000	0.000
30	D	346	GLY	0	-0.016	-0.001	13.069	-0.037	-0.037	0.000	0.000	0.000	0.000
31	D	347	ASN	0	0.034	0.019	6.454	0.429	0.429	0.000	0.000	0.000	0.000
32	D	348	ARG	1	0.876	0.959	9.474	-0.390	-0.390	0.000	0.000	0.000	0.000
33	D	349	LEU	0	0.001	-0.013	8.648	0.031	0.031	0.000	0.000	0.000	0.000
34	D	350	GLN	0	-0.025	-0.008	12.163	-0.038	-0.038	0.000	0.000	0.000	0.000
35	D	351	LEU	0	-0.029	-0.025	13.703	-0.013	-0.013	0.000	0.000	0.000	0.000
36	D	352	ASP	-1	-0.836	-0.904	17.312	0.219	0.219	0.000	0.000	0.000	0.000
37	D	353	ILE	0	-0.023	-0.029	19.746	-0.009	-0.009	0.000	0.000	0.000	0.000
38	D	354	ALA	0	0.007	-0.004	22.203	-0.010	-0.010	0.000	0.000	0.000	0.000
39	D	355	ALA	0	0.019	0.006	24.793	0.001	0.001	0.000	0.000	0.000	0.000
40	D	356	VAL	0	-0.024	-0.008	26.802	-0.004	-0.004	0.000	0.000	0.000	0.000
41	D	357	SER	0	0.005	0.006	29.340	-0.004	-0.004	0.000	0.000	0.000	0.000
42	D	358	SER	0	0.068	0.030	29.176	0.012	0.012	0.000	0.000	0.000	0.000
43	D	359	ARG	1	0.965	0.981	28.801	-0.060	-0.060	0.000	0.000	0.000	0.000
44	D	360	ALA	0	-0.010	-0.012	26.455	0.003	0.003	0.000	0.000	0.000	0.000
45	D	361	LEU	0	0.043	0.022	23.419	0.009	0.009	0.000	0.000	0.000	0.000
46	D	362	GLU	-1	-0.838	-0.918	23.871	0.178	0.178	0.000	0.000	0.000	0.000
47	D	363	GLN	0	-0.016	-0.020	24.136	-0.001	-0.001	0.000	0.000	0.000	0.000
48	D	364	PHE	0	0.000	0.007	16.632	0.008	0.008	0.000	0.000	0.000	0.000
49	D	365	THR	0	-0.024	-0.023	19.444	0.038	0.038	0.000	0.000	0.000	0.000
50	D	366	GLN	0	-0.033	-0.029	19.788	0.029	0.029	0.000	0.000	0.000	0.000
51	D	367	ARG	1	0.886	0.961	17.681	-0.092	-0.092	0.000	0.000	0.000	0.000
52	D	368	ALA	0	-0.022	-0.007	15.434	0.013	0.013	0.000	0.000	0.000	0.000
53	D	369	GLN	0	-0.052	0.000	14.745	0.102	0.102	0.000	0.000	0.000	0.000
54	D	370	PRO	0	0.040	0.005	14.996	-0.042	-0.042	0.000	0.000	0.000	0.000
55	D	371	ARG	1	0.896	0.962	5.447	-1.984	-1.984	0.000	0.000	0.000	0.000
56	D	372	PHE	0	-0.026	-0.024	8.796	0.289	0.289	0.000	0.000	0.000	0.000
57	D	373	ARG	1	0.968	0.981	12.940	-0.509	-0.509	0.000	0.000	0.000	0.000
58	D	374	VAL	0	0.051	0.014	15.511	0.064	0.064	0.000	0.000	0.000	0.000
59	D	375	ARG	1	0.788	0.881	17.159	-0.466	-0.466	0.000	0.000	0.000	0.000
60	D	376	PRO	0	0.041	0.008	20.304	0.017	0.017	0.000	0.000	0.000	0.000
61	D	377	GLY	0	-0.010	0.014	22.903	-0.013	-0.013	0.000	0.000	0.000	0.000
62	D	387	GLU	-1	-0.950	-0.996	26.763	0.117	0.117	0.000	0.000	0.000	0.000
63	D	388	GLY	0	0.000	0.007	25.189	-0.005	-0.005	0.000	0.000	0.000	0.000
64	D	389	GLN	0	0.030	0.030	21.192	0.028	0.028	0.000	0.000	0.000	0.000
65	D	390	LEU	0	-0.012	0.004	18.797	-0.011	-0.011	0.000	0.000	0.000	0.000
66	D	391	THR	0	-0.017	-0.005	15.608	0.026	0.026	0.000	0.000	0.000	0.000
67	D	392	LEU	0	-0.021	-0.004	12.790	-0.040	-0.040	0.000	0.000	0.000	0.000
68	D	393	GLU	-1	-0.790	-0.881	10.757	0.678	0.678	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:317:PRO)