FMO DATABASE

FMODB ID: V5N31

Calculation Name: 3LH2-S-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LH2

Chain ID: S

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-22

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	66
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-287808.986876
FMO2-HF: Nuclear repulsion	263390.926944
FMO2-HF: Total energy	-24418.059932
FMO2-MP2: Total energy	-24491.478096

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(S:6:HIS)

Summations of interaction energy for fragment #1(S:6:HIS)

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.
-18.71	-18.31	8.823	-4.689	-4.534	-0.039

Interaction energy analysis for fragmet #1(S:6:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.017

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	S	8	THR	0	-0.017	-0.002	1.862	-16.379	-16.335	8.823	-4.666	-4.202	-0.039
4	S	9	GLU	-1	-0.911	-0.948	4.046	-2.930	-2.574	0.000	-0.023	-0.332	0.000
5	S	10	TYR	0	-0.008	-0.017	6.159	0.823	0.823	0.000	0.000	0.000	0.000
6	S	11	THR	0	-0.010	-0.003	9.856	0.052	0.052	0.000	0.000	0.000	0.000
7	S	12	LEU	0	0.006	-0.002	13.372	0.042	0.042	0.000	0.000	0.000	0.000
8	S	13	GLN	0	-0.018	-0.005	16.584	0.062	0.062	0.000	0.000	0.000	0.000
9	S	14	ALA	0	-0.010	-0.001	20.319	0.003	0.003	0.000	0.000	0.000	0.000
10	S	15	ASN	0	0.003	-0.011	22.882	0.042	0.042	0.000	0.000	0.000	0.000
11	S	16	TRP	0	0.026	0.009	24.982	-0.030	-0.030	0.000	0.000	0.000	0.000
12	S	17	PHE	0	-0.029	-0.030	25.831	-0.017	-0.017	0.000	0.000	0.000	0.000
13	S	18	ASP	-1	-0.821	-0.889	23.727	-0.538	-0.538	0.000	0.000	0.000	0.000
14	S	19	ILE	0	-0.015	-0.006	20.201	-0.056	-0.056	0.000	0.000	0.000	0.000
15	S	20	THR	0	0.022	0.006	20.970	-0.070	-0.070	0.000	0.000	0.000	0.000
16	S	21	GLY	0	0.033	0.022	22.340	-0.023	-0.023	0.000	0.000	0.000	0.000
17	S	22	ILE	0	0.005	-0.004	17.453	-0.045	-0.045	0.000	0.000	0.000	0.000
18	S	23	LEU	0	0.001	-0.003	16.551	-0.118	-0.118	0.000	0.000	0.000	0.000
19	S	24	TRP	0	-0.012	-0.001	17.923	-0.073	-0.073	0.000	0.000	0.000	0.000
20	S	25	LEU	0	-0.009	-0.016	18.625	-0.019	-0.019	0.000	0.000	0.000	0.000
21	S	26	LEU	0	-0.026	-0.004	11.527	-0.075	-0.075	0.000	0.000	0.000	0.000
22	S	27	GLY	0	0.009	0.003	14.289	-0.167	-0.167	0.000	0.000	0.000	0.000
23	S	28	GLN	0	-0.099	-0.042	16.094	0.098	0.098	0.000	0.000	0.000	0.000
24	S	29	VAL	0	-0.054	-0.024	12.962	0.063	0.063	0.000	0.000	0.000	0.000
25	S	30	ASP	-1	-0.930	-0.950	10.002	-1.628	-1.628	0.000	0.000	0.000	0.000
26	S	31	GLY	0	-0.001	0.006	9.608	-0.447	-0.447	0.000	0.000	0.000	0.000
27	S	32	LYS	1	0.904	0.937	6.935	2.797	2.797	0.000	0.000	0.000	0.000
28	S	33	ILE	0	0.007	0.004	10.524	-0.317	-0.317	0.000	0.000	0.000	0.000
29	S	34	ILE	0	-0.004	0.007	7.359	0.291	0.291	0.000	0.000	0.000	0.000
30	S	35	ASN	0	-0.035	-0.034	10.961	0.396	0.396	0.000	0.000	0.000	0.000
31	S	36	SER	0	-0.029	-0.010	14.193	-0.084	-0.084	0.000	0.000	0.000	0.000
32	S	37	ASP	-1	-0.821	-0.889	17.490	-0.523	-0.523	0.000	0.000	0.000	0.000
33	S	38	VAL	0	-0.064	-0.038	20.397	-0.015	-0.015	0.000	0.000	0.000	0.000
34	S	39	GLN	0	-0.040	-0.024	22.685	0.071	0.071	0.000	0.000	0.000	0.000
35	S	40	ALA	0	-0.021	-0.005	25.388	0.000	0.000	0.000	0.000	0.000	0.000
36	S	41	PHE	0	0.023	0.001	23.295	0.005	0.005	0.000	0.000	0.000	0.000
37	S	42	VAL	0	0.006	-0.002	29.335	0.014	0.014	0.000	0.000	0.000	0.000
38	S	43	LEU	0	0.009	0.005	29.154	-0.001	-0.001	0.000	0.000	0.000	0.000
39	S	44	LEU	0	0.016	0.001	32.454	0.016	0.016	0.000	0.000	0.000	0.000
40	S	45	ARG	1	0.956	0.988	33.886	0.211	0.211	0.000	0.000	0.000	0.000
41	S	46	VAL	0	0.002	0.001	34.267	0.014	0.014	0.000	0.000	0.000	0.000
42	S	47	ALA	0	0.002	-0.004	37.030	-0.004	-0.004	0.000	0.000	0.000	0.000
43	S	48	LEU	0	-0.003	0.006	35.769	0.008	0.008	0.000	0.000	0.000	0.000
44	S	49	PRO	0	0.033	0.023	39.681	-0.004	-0.004	0.000	0.000	0.000	0.000
45	S	50	ALA	0	0.095	0.021	38.373	0.000	0.000	0.000	0.000	0.000	0.000
46	S	51	ALA	0	-0.020	-0.014	38.651	0.000	0.000	0.000	0.000	0.000	0.000
47	S	52	LYS	1	0.841	0.908	39.125	0.091	0.091	0.000	0.000	0.000	0.000
48	S	53	VAL	0	0.025	0.031	33.732	-0.002	-0.002	0.000	0.000	0.000	0.000
49	S	54	ALA	0	0.033	0.030	33.335	-0.009	-0.009	0.000	0.000	0.000	0.000
50	S	55	GLU	-1	-0.789	-0.875	33.220	-0.085	-0.085	0.000	0.000	0.000	0.000
51	S	56	PHE	0	-0.003	-0.013	32.629	0.002	0.002	0.000	0.000	0.000	0.000
52	S	57	SER	0	0.013	-0.015	29.520	-0.012	-0.012	0.000	0.000	0.000	0.000
53	S	58	ALA	0	-0.010	0.009	29.222	-0.010	-0.010	0.000	0.000	0.000	0.000
54	S	59	LYS	1	0.920	0.942	29.761	0.088	0.088	0.000	0.000	0.000	0.000
55	S	60	LEU	0	-0.014	0.004	28.422	0.000	0.000	0.000	0.000	0.000	0.000
56	S	61	ALA	0	0.018	0.030	25.537	-0.017	-0.017	0.000	0.000	0.000	0.000
57	S	62	ASP	-1	-0.894	-0.952	26.271	-0.100	-0.100	0.000	0.000	0.000	0.000
58	S	63	PHE	0	-0.105	-0.057	28.286	0.001	0.001	0.000	0.000	0.000	0.000
59	S	64	SER	0	-0.026	-0.023	25.208	-0.013	-0.013	0.000	0.000	0.000	0.000
60	S	65	GLY	0	0.036	0.039	23.177	-0.028	-0.028	0.000	0.000	0.000	0.000
61	S	66	GLY	0	-0.035	-0.017	21.583	-0.012	-0.012	0.000	0.000	0.000	0.000
62	S	67	SER	0	-0.057	-0.039	20.873	-0.038	-0.038	0.000	0.000	0.000	0.000
63	S	68	LEU	0	-0.017	-0.012	21.844	-0.032	-0.032	0.000	0.000	0.000	0.000
64	S	69	GLN	0	-0.027	-0.017	22.011	0.017	0.017	0.000	0.000	0.000	0.000
65	S	70	LEU	0	-0.024	-0.007	25.380	0.002	0.002	0.000	0.000	0.000	0.000
66	S	71	LEU	0	-0.006	0.001	24.912	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(S:6:HIS)