FMO DATABASE

FMODB ID: NNKQQ

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	OptHSide
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	-110909.205802
FMO2-HF: Nuclear repulsion	97733.393902
FMO2-HF: Total energy	-13175.8119
FMO2-MP2: Total energy	-13215.492399

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.
1.091	2.638	-0.016	-0.701	-0.83	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 : 0.041 / q_NPA : 0.001

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	0.955	0.983	3.807	1.049	2.596	-0.016	-0.701	-0.830	0.001
4	B	336	PHE	0	-0.004	-0.010	6.265	0.357	0.357	0.000	0.000	0.000	0.000
5	B	337	SER	0	-0.050	-0.050	8.938	0.049	0.049	0.000	0.000	0.000	0.000
6	B	338	VAL	0	-0.027	-0.009	11.840	0.045	0.045	0.000	0.000	0.000	0.000
7	B	339	ASP	-1	-0.852	-0.904	14.889	-0.441	-0.441	0.000	0.000	0.000	0.000
8	B	340	ARG	1	0.967	0.990	15.643	0.345	0.345	0.000	0.000	0.000	0.000
9	B	341	PRO	0	-0.002	-0.006	19.552	0.000	0.000	0.000	0.000	0.000	0.000
10	B	342	PHE	0	-0.022	0.005	18.277	-0.008	-0.008	0.000	0.000	0.000	0.000
11	B	343	HIS	0	0.039	0.027	19.638	0.019	0.019	0.000	0.000	0.000	0.000
12	B	344	ILE	0	-0.015	-0.003	19.467	-0.001	-0.001	0.000	0.000	0.000	0.000
13	B	345	VAL	0	0.018	-0.002	20.579	0.007	0.007	0.000	0.000	0.000	0.000
14	B	346	VAL	0	-0.001	0.022	21.385	0.009	0.009	0.000	0.000	0.000	0.000
15	B	347	ARG	1	0.992	0.984	18.607	-0.056	-0.056	0.000	0.000	0.000	0.000
16	B	348	ARG	1	0.970	0.973	24.195	-0.006	-0.006	0.000	0.000	0.000	0.000
17	B	349	ARG	1	0.919	0.948	26.549	-0.028	-0.028	0.000	0.000	0.000	0.000
18	B	350	GLY	0	0.050	0.031	26.957	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	351	ALA	0	0.017	0.038	28.330	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	352	ILE	0	0.002	-0.017	26.219	0.002	0.002	0.000	0.000	0.000	0.000
21	B	353	LEU	0	-0.058	-0.027	27.200	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	354	PHE	0	0.044	0.013	26.216	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	355	LEU	0	-0.001	0.002	25.066	0.004	0.004	0.000	0.000	0.000	0.000
24	B	356	GLY	0	0.016	0.014	24.860	0.000	0.000	0.000	0.000	0.000	0.000
25	B	357	SER	0	0.007	-0.011	24.112	0.001	0.001	0.000	0.000	0.000	0.000
26	B	358	ILE	0	-0.054	-0.027	22.369	0.006	0.006	0.000	0.000	0.000	0.000
27	B	359	ALA	0	0.002	-0.025	23.279	-0.013	-0.013	0.000	0.000	0.000	0.000
28	B	360	ASP	-1	-0.902	-0.938	25.349	-0.136	-0.136	0.000	0.000	0.000	0.000
29	B	361	PRO	0	-0.061	-0.035	21.845	0.009	0.009	0.000	0.000	0.000	0.000
30	B	362	HIS	0	0.042	0.041	24.722	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	363	ASP	-1	-0.880	-0.957	24.886	-0.137	-0.137	0.000	0.000	0.000	0.000
32	B	364	PRO	0	-0.091	-0.031	24.712	0.009	0.009	0.000	0.000	0.000	0.000
33	B	365	GLY	0	0.033	0.028	26.147	0.009	0.009	0.000	0.000	0.000	0.000
34	B	366	PRO	0	-0.061	-0.037	23.863	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	367	ALA	0	-0.004	-0.002	23.238	0.010	0.010	0.000	0.000	0.000	0.000

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