FMO DATABASE

FMODB ID: LJKM9

Calculation Name: 3MP7-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MP7

Chain ID: B

ChEMBL ID:

UniProt ID: Q8TZK2

Base Structure: X-ray

Registration Date: 2023-06-20

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	54
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-204180.186698
FMO2-HF: Nuclear repulsion	183615.279901
FMO2-HF: Total energy	-20564.906796
FMO2-MP2: Total energy	-20626.508283

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(B:7:ILE)

Summations of interaction energy for fragment #1(B:7:ILE)

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.
-12.282	-7.451	1.118	-2.174	-3.776	0.012

Interaction energy analysis for fragmet #1(B:7:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.072 / q_NPA : 0.027

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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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	B	9	HIS	0	0.045	0.027	3.037	-7.558	-3.768	0.363	-1.845	-2.308	0.012
4	B	10	PHE	0	0.074	0.049	2.431	-1.784	-0.743	0.755	-0.329	-1.468	0.000
5	B	11	TRP	0	0.036	0.022	6.163	-0.055	-0.055	0.000	0.000	0.000	0.000
6	B	12	LYS	1	0.791	0.891	7.622	-2.592	-2.592	0.000	0.000	0.000	0.000
7	B	13	GLU	-1	-0.762	-0.882	8.706	1.566	1.566	0.000	0.000	0.000	0.000
8	B	14	SER	0	-0.021	-0.021	9.808	-0.189	-0.189	0.000	0.000	0.000	0.000
9	B	15	ARG	1	0.882	0.937	12.451	-0.779	-0.779	0.000	0.000	0.000	0.000
10	B	16	ARG	1	0.981	1.000	14.085	-0.468	-0.468	0.000	0.000	0.000	0.000
11	B	17	ALA	0	0.023	0.012	16.545	-0.037	-0.037	0.000	0.000	0.000	0.000
12	B	18	PHE	0	0.051	0.013	18.333	-0.033	-0.033	0.000	0.000	0.000	0.000
13	B	19	LEU	0	0.015	0.000	19.720	-0.018	-0.018	0.000	0.000	0.000	0.000
14	B	20	VAL	0	0.016	0.024	21.293	-0.011	-0.011	0.000	0.000	0.000	0.000
15	B	21	THR	0	-0.053	-0.017	22.990	-0.023	-0.023	0.000	0.000	0.000	0.000
16	B	22	LYN	0	0.078	0.045	25.272	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	23	LYS	1	0.854	0.956	23.530	-0.127	-0.127	0.000	0.000	0.000	0.000
18	B	24	PRO	0	-0.005	-0.013	28.582	-0.002	-0.002	0.000	0.000	0.000	0.000
19	B	25	ASN	0	0.115	0.007	31.674	-0.009	-0.009	0.000	0.000	0.000	0.000
20	B	26	TRP	0	-0.004	0.024	30.986	-0.010	-0.010	0.000	0.000	0.000	0.000
21	B	28	ALA	0	0.004	0.012	36.741	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	29	THR	0	0.018	-0.009	36.586	-0.006	-0.006	0.000	0.000	0.000	0.000
23	B	30	TYR	0	0.033	0.023	33.268	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	31	LYS	1	0.935	0.959	36.633	-0.053	-0.053	0.000	0.000	0.000	0.000
25	B	32	ARG	1	0.948	0.983	39.821	-0.048	-0.048	0.000	0.000	0.000	0.000
26	B	33	ALA	0	0.056	0.030	37.127	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	34	ALA	0	0.031	0.026	37.563	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	35	LYS	1	0.925	0.970	39.042	-0.025	-0.025	0.000	0.000	0.000	0.000
29	B	36	ILE	0	0.030	0.017	41.572	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	37	THR	0	-0.012	-0.026	37.398	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	38	GLY	0	0.013	0.013	40.696	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	39	LEU	0	0.001	-0.017	42.394	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	40	GLY	0	0.026	0.016	43.655	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	41	ILE	0	0.004	-0.012	39.753	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	42	ILE	0	-0.009	0.003	43.403	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	43	LEU	0	0.007	0.006	46.339	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	44	ILE	0	0.003	0.002	43.190	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	45	GLY	0	0.023	0.019	46.644	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	46	LEU	0	-0.017	-0.008	47.260	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	47	ILE	0	0.001	0.003	50.584	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	48	GLY	0	0.031	0.020	49.436	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	49	MET	0	-0.031	-0.021	50.343	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	50	LEU	0	-0.002	-0.003	51.734	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	51	ILE	0	0.028	0.016	53.369	0.000	0.000	0.000	0.000	0.000	0.000
45	B	52	ARG	1	0.936	0.973	50.258	0.021	0.021	0.000	0.000	0.000	0.000
46	B	53	ILE	0	-0.021	-0.015	53.785	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	54	VAL	0	0.036	0.013	56.618	0.000	0.000	0.000	0.000	0.000	0.000
48	B	55	GLY	0	0.017	0.012	56.703	0.000	0.000	0.000	0.000	0.000	0.000
49	B	56	ILE	0	-0.032	-0.027	55.101	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	57	LEU	0	-0.017	-0.002	58.145	0.000	0.000	0.000	0.000	0.000	0.000
51	B	58	ILE	0	-0.032	-0.014	61.245	0.000	0.000	0.000	0.000	0.000	0.000
52	B	59	LEU	0	-0.069	-0.034	57.644	0.000	0.000	0.000	0.000	0.000	0.000
53	B	60	GLY	0	0.009	0.000	60.267	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	61	GLY	0	-0.057	-0.002	61.942	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:7:ILE)