FMO DATABASE

FMODB ID: 9G952

Calculation Name: 3K6G-D-Xray372

Preferred Name: Telomeric repeat-binding factor 2-interacting protein 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3K6G

Chain ID: D

ChEMBL ID: CHEMBL3751647

UniProt ID: Q9NYB0

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	33
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-109474.261206
FMO2-HF: Nuclear repulsion	96906.777975
FMO2-HF: Total energy	-12567.483232
FMO2-MP2: Total energy	-12602.899303

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(D:282:THR)

Summations of interaction energy for fragment #1(D:282: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.
0.671	2.344	0.022	-0.642	-1.053	0.001

Interaction energy analysis for fragmet #1(D:282:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.011

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	D	284	GLY	0	0.055	0.035	3.628	-1.124	0.484	0.023	-0.638	-0.993	0.001
4	D	285	MET	0	0.036	0.015	4.394	0.655	0.720	-0.001	-0.004	-0.060	0.000
5	D	286	MET	0	0.037	0.006	7.090	0.255	0.255	0.000	0.000	0.000	0.000
6	D	287	THR	0	0.004	0.009	7.236	0.006	0.006	0.000	0.000	0.000	0.000
7	D	288	LEU	0	0.016	0.006	7.200	0.235	0.235	0.000	0.000	0.000	0.000
8	D	289	LYS	1	0.848	0.927	9.078	0.381	0.381	0.000	0.000	0.000	0.000
9	D	290	ALA	0	0.001	0.000	12.031	0.081	0.081	0.000	0.000	0.000	0.000
10	D	291	ALA	0	0.011	0.015	11.207	0.067	0.067	0.000	0.000	0.000	0.000
11	D	292	PHE	0	0.006	0.000	12.937	0.054	0.054	0.000	0.000	0.000	0.000
12	D	293	LYS	1	0.870	0.904	14.596	0.141	0.141	0.000	0.000	0.000	0.000
13	D	294	THR	0	-0.065	-0.039	16.586	0.009	0.009	0.000	0.000	0.000	0.000
14	D	295	LEU	0	-0.041	-0.022	14.207	0.017	0.017	0.000	0.000	0.000	0.000
15	D	296	SER	0	-0.029	0.009	18.136	0.004	0.004	0.000	0.000	0.000	0.000
16	D	297	GLY	0	0.027	0.016	20.177	0.004	0.004	0.000	0.000	0.000	0.000
17	D	298	ALA	0	-0.007	0.002	23.015	-0.011	-0.011	0.000	0.000	0.000	0.000
18	D	299	GLN	0	0.001	-0.014	23.225	-0.005	-0.005	0.000	0.000	0.000	0.000
19	D	300	ASP	-1	-0.865	-0.935	24.163	0.007	0.007	0.000	0.000	0.000	0.000
20	D	301	SER	0	-0.019	-0.017	19.333	-0.011	-0.011	0.000	0.000	0.000	0.000
21	D	302	GLU	-1	-0.794	-0.874	18.651	-0.165	-0.165	0.000	0.000	0.000	0.000
22	D	303	ALA	0	0.022	0.012	19.061	-0.008	-0.008	0.000	0.000	0.000	0.000
23	D	304	ALA	0	-0.002	0.000	20.200	0.009	0.009	0.000	0.000	0.000	0.000
24	D	305	PHE	0	0.031	0.009	10.791	0.015	0.015	0.000	0.000	0.000	0.000
25	D	306	ALA	0	0.014	0.003	16.175	0.011	0.011	0.000	0.000	0.000	0.000
26	D	307	LYS	1	0.920	0.958	17.806	-0.059	-0.059	0.000	0.000	0.000	0.000
27	D	308	LEU	0	-0.035	-0.022	15.558	0.018	0.018	0.000	0.000	0.000	0.000
28	D	309	ASP	-1	-0.911	-0.953	12.499	-0.051	-0.051	0.000	0.000	0.000	0.000
29	D	310	GLN	0	-0.016	0.015	14.958	0.018	0.018	0.000	0.000	0.000	0.000
30	D	311	LYS	1	0.801	0.878	17.408	-0.077	-0.077	0.000	0.000	0.000	0.000
31	D	312	ASP	-1	-0.870	-0.919	17.182	0.185	0.185	0.000	0.000	0.000	0.000
32	D	313	LEU	0	-0.026	-0.010	13.743	-0.005	-0.005	0.000	0.000	0.000	0.000
33	D	314	VAL	0	-0.028	-0.008	17.115	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:282:THR)