FMO DATABASE

FMODB ID: J3569

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

Total energy (hartree)

FMO2-HF: Electronic energy	-203275.520432
FMO2-HF: Nuclear repulsion	182711.108482
FMO2-HF: Total energy	-20564.41195
FMO2-MP2: Total energy	-20626.027841

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.
-11.743	-6.901	0.696	-2.105	-3.433	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 : 0.067 / q_NPA : 0.026

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	-0.023	-0.014	2.930	-7.540	-3.932	0.513	-1.804	-2.317	0.012
4	B	10	PHE	0	0.080	0.056	2.735	-1.855	-0.621	0.183	-0.301	-1.116	0.000
5	B	11	TRP	0	0.059	0.027	6.400	0.004	0.004	0.000	0.000	0.000	0.000
6	B	12	LYS	1	0.903	0.953	8.839	-1.945	-1.945	0.000	0.000	0.000	0.000
7	B	13	GLU	-1	-0.885	-0.952	9.106	1.085	1.085	0.000	0.000	0.000	0.000
8	B	14	SER	0	-0.036	-0.019	10.642	-0.169	-0.169	0.000	0.000	0.000	0.000
9	B	15	ARG	1	0.934	0.967	13.202	-0.677	-0.677	0.000	0.000	0.000	0.000
10	B	16	ARG	1	0.998	1.000	15.684	-0.332	-0.332	0.000	0.000	0.000	0.000
11	B	17	ALA	0	0.031	0.009	17.237	-0.026	-0.026	0.000	0.000	0.000	0.000
12	B	18	PHE	0	0.038	0.009	19.060	-0.027	-0.027	0.000	0.000	0.000	0.000
13	B	19	LEU	0	-0.013	-0.017	19.640	-0.012	-0.012	0.000	0.000	0.000	0.000
14	B	20	VAL	0	0.007	0.024	21.824	-0.010	-0.010	0.000	0.000	0.000	0.000
15	B	21	THR	0	-0.066	-0.019	23.657	-0.020	-0.020	0.000	0.000	0.000	0.000
16	B	22	LYN	0	0.065	0.038	25.917	0.002	0.002	0.000	0.000	0.000	0.000
17	B	23	LYS	1	0.938	0.995	23.931	-0.089	-0.089	0.000	0.000	0.000	0.000
18	B	24	PRO	0	-0.010	-0.023	29.300	0.000	0.000	0.000	0.000	0.000	0.000
19	B	25	ASN	0	0.074	0.006	32.262	-0.009	-0.009	0.000	0.000	0.000	0.000
20	B	26	TRP	0	0.005	0.006	31.333	-0.009	-0.009	0.000	0.000	0.000	0.000
21	B	28	ALA	0	-0.011	0.025	37.078	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	29	THR	0	-0.022	-0.039	36.933	-0.006	-0.006	0.000	0.000	0.000	0.000
23	B	30	TYR	0	0.051	0.038	33.389	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	31	LYS	1	0.968	0.970	36.985	-0.040	-0.040	0.000	0.000	0.000	0.000
25	B	32	ARG	1	0.973	0.995	40.086	-0.038	-0.038	0.000	0.000	0.000	0.000
26	B	33	ALA	0	0.100	0.037	37.585	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	34	ALA	0	0.023	0.022	37.789	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	35	LYS	1	0.912	0.964	39.232	-0.019	-0.019	0.000	0.000	0.000	0.000
29	B	36	ILE	0	0.019	0.023	41.555	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	37	THR	0	-0.015	-0.027	37.814	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	38	GLY	0	0.013	0.012	40.839	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	39	LEU	0	0.012	-0.022	42.198	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	40	GLY	0	0.037	0.029	44.188	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	41	ILE	0	-0.017	-0.020	40.009	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	42	ILE	0	-0.029	-0.002	43.504	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	43	LEU	0	0.001	0.004	46.382	0.000	0.000	0.000	0.000	0.000	0.000
37	B	44	ILE	0	-0.008	-0.012	43.838	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	45	GLY	0	0.027	0.026	46.883	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	46	LEU	0	0.006	0.001	47.637	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	47	ILE	0	0.007	0.001	50.917	0.000	0.000	0.000	0.000	0.000	0.000
41	B	48	GLY	0	0.038	0.021	49.787	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	49	MET	0	-0.035	-0.019	50.782	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	50	LEU	0	0.005	-0.002	52.200	0.000	0.000	0.000	0.000	0.000	0.000
44	B	51	ILE	0	-0.003	0.011	53.898	0.000	0.000	0.000	0.000	0.000	0.000
45	B	52	ARG	1	0.957	0.977	49.692	0.027	0.027	0.000	0.000	0.000	0.000
46	B	53	ILE	0	-0.012	-0.011	54.312	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	54	VAL	0	0.043	0.019	57.013	0.000	0.000	0.000	0.000	0.000	0.000
48	B	55	GLY	0	0.011	0.001	57.313	0.000	0.000	0.000	0.000	0.000	0.000
49	B	56	ILE	0	-0.054	-0.027	55.259	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	57	LEU	0	-0.028	-0.009	58.363	0.000	0.000	0.000	0.000	0.000	0.000
51	B	58	ILE	0	-0.027	-0.007	61.690	0.000	0.000	0.000	0.000	0.000	0.000
52	B	59	LEU	0	-0.075	-0.030	58.087	0.000	0.000	0.000	0.000	0.000	0.000
53	B	60	GLY	0	0.016	-0.006	60.369	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	61	GLY	0	-0.034	0.011	62.556	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)