FMO DATABASE

FMODB ID: JQNG9

Calculation Name: 1MTP-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1MTP

Chain ID: B

ChEMBL ID:

UniProt ID: Q47NK3

Base Structure: X-ray

Registration Date: 2023-09-23

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	35
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-110842.75909
FMO2-HF: Nuclear repulsion	97666.852786
FMO2-HF: Total energy	-13175.906305
FMO2-MP2: Total energy	-13215.575395

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:333:THR)

Summations of interaction energy for fragment #1(B:333:THR)

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.
1.8	3.002	-0.005	-0.476	-0.721	0.001

Interaction energy analysis for fragmet #1(B:333:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.005

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	B	335	ARG	1	0.973	0.984	3.846	1.492	2.694	-0.005	-0.476	-0.721	0.001
4	B	336	PHE	0	-0.011	-0.007	6.299	0.473	0.473	0.000	0.000	0.000	0.000
5	B	337	SER	0	-0.052	-0.048	8.487	0.103	0.103	0.000	0.000	0.000	0.000
6	B	338	VAL	0	-0.029	-0.018	11.395	0.061	0.061	0.000	0.000	0.000	0.000
7	B	339	ASP	-1	-0.788	-0.851	14.583	-0.475	-0.475	0.000	0.000	0.000	0.000
8	B	340	ARG	1	0.868	0.929	14.608	0.433	0.433	0.000	0.000	0.000	0.000
9	B	341	PRO	0	0.006	-0.001	19.558	-0.003	-0.003	0.000	0.000	0.000	0.000
10	B	342	PHE	0	-0.021	0.005	18.143	-0.010	-0.010	0.000	0.000	0.000	0.000
11	B	343	HIS	0	0.036	0.027	19.443	0.024	0.024	0.000	0.000	0.000	0.000
12	B	344	ILE	0	0.000	0.005	19.256	-0.006	-0.006	0.000	0.000	0.000	0.000
13	B	345	VAL	0	0.022	-0.004	20.544	0.008	0.008	0.000	0.000	0.000	0.000
14	B	346	VAL	0	0.001	0.022	21.385	0.010	0.010	0.000	0.000	0.000	0.000
15	B	347	ARG	1	0.994	0.990	18.141	-0.035	-0.035	0.000	0.000	0.000	0.000
16	B	348	ARG	1	0.961	0.970	23.714	0.005	0.005	0.000	0.000	0.000	0.000
17	B	349	ARG	1	0.929	0.951	26.235	-0.019	-0.019	0.000	0.000	0.000	0.000
18	B	350	GLY	0	0.047	0.038	26.842	0.000	0.000	0.000	0.000	0.000	0.000
19	B	351	ALA	0	0.022	0.030	28.169	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	352	ILE	0	0.000	-0.016	25.759	0.002	0.002	0.000	0.000	0.000	0.000
21	B	353	LEU	0	-0.062	-0.029	26.899	0.000	0.000	0.000	0.000	0.000	0.000
22	B	354	PHE	0	0.042	0.012	26.036	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	355	LEU	0	-0.009	-0.004	24.937	0.002	0.002	0.000	0.000	0.000	0.000
24	B	356	GLY	0	0.015	0.013	24.881	0.002	0.002	0.000	0.000	0.000	0.000
25	B	357	SER	0	-0.003	-0.022	24.038	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	358	ILE	0	-0.040	-0.012	21.884	0.008	0.008	0.000	0.000	0.000	0.000
27	B	359	ALA	0	0.016	-0.016	22.854	-0.017	-0.017	0.000	0.000	0.000	0.000
28	B	360	ASP	-1	-0.904	-0.945	25.087	-0.144	-0.144	0.000	0.000	0.000	0.000
29	B	361	PRO	0	-0.049	-0.036	21.362	0.010	0.010	0.000	0.000	0.000	0.000
30	B	362	HIS	0	0.014	0.027	24.113	-0.004	-0.004	0.000	0.000	0.000	0.000
31	B	363	ASP	-1	-0.864	-0.935	24.796	-0.140	-0.140	0.000	0.000	0.000	0.000
32	B	364	PRO	0	-0.089	-0.041	24.405	0.011	0.011	0.000	0.000	0.000	0.000
33	B	365	GLY	0	0.026	0.023	25.994	0.010	0.010	0.000	0.000	0.000	0.000
34	B	366	PRO	0	-0.068	-0.036	23.741	-0.005	-0.005	0.000	0.000	0.000	0.000
35	B	367	ALA	0	-0.006	-0.005	23.095	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:333:THR)