FMO DATABASE

FMODB ID: 3QR2L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-109122.096406
FMO2-HF: Nuclear repulsion	96554.861369
FMO2-HF: Total energy	-12567.235037
FMO2-MP2: Total energy	-12602.679739

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.
1.465	4.151	0.064	-1.216	-1.533	0.005

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 : 0.038 / q_NPA : 0.017

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	0.052	0.031	3.417	-0.744	1.887	0.065	-1.213	-1.483	0.005
4	D	285	MET	0	0.065	0.023	4.353	0.271	0.326	-0.001	-0.003	-0.050	0.000
5	D	286	MET	0	0.033	0.005	7.230	0.174	0.174	0.000	0.000	0.000	0.000
6	D	287	THR	0	0.002	0.007	6.985	0.058	0.058	0.000	0.000	0.000	0.000
7	D	288	LEU	0	0.010	0.001	7.285	0.131	0.131	0.000	0.000	0.000	0.000
8	D	289	LYS	1	0.880	0.962	9.071	0.695	0.695	0.000	0.000	0.000	0.000
9	D	290	ALA	0	-0.002	-0.001	12.015	0.121	0.121	0.000	0.000	0.000	0.000
10	D	291	ALA	0	0.019	0.022	11.422	0.114	0.114	0.000	0.000	0.000	0.000
11	D	292	PHE	0	0.004	0.005	13.067	0.127	0.127	0.000	0.000	0.000	0.000
12	D	293	LYS	1	0.888	0.928	14.886	0.536	0.536	0.000	0.000	0.000	0.000
13	D	294	THR	0	-0.070	-0.043	16.455	0.066	0.066	0.000	0.000	0.000	0.000
14	D	295	LEU	0	-0.032	-0.023	14.417	0.050	0.050	0.000	0.000	0.000	0.000
15	D	296	SER	0	-0.056	-0.007	18.299	0.059	0.059	0.000	0.000	0.000	0.000
16	D	297	GLY	0	0.036	0.023	20.268	0.034	0.034	0.000	0.000	0.000	0.000
17	D	298	ALA	0	0.024	0.020	22.749	0.032	0.032	0.000	0.000	0.000	0.000
18	D	299	GLN	0	-0.046	-0.043	23.308	-0.017	-0.017	0.000	0.000	0.000	0.000
19	D	300	ASP	-1	-0.867	-0.930	24.501	-0.182	-0.182	0.000	0.000	0.000	0.000
20	D	301	SER	0	-0.041	-0.023	19.176	-0.012	-0.012	0.000	0.000	0.000	0.000
21	D	302	GLU	-1	-0.823	-0.922	18.229	-0.430	-0.430	0.000	0.000	0.000	0.000
22	D	303	ALA	0	0.050	0.019	19.073	-0.001	-0.001	0.000	0.000	0.000	0.000
23	D	304	ALA	0	0.006	0.001	20.255	0.018	0.018	0.000	0.000	0.000	0.000
24	D	305	PHE	0	0.018	-0.002	10.778	0.010	0.010	0.000	0.000	0.000	0.000
25	D	306	ALA	0	0.023	0.010	15.969	0.018	0.018	0.000	0.000	0.000	0.000
26	D	307	LYS	1	0.927	0.964	17.846	0.115	0.115	0.000	0.000	0.000	0.000
27	D	308	LEU	0	-0.061	-0.036	15.142	0.037	0.037	0.000	0.000	0.000	0.000
28	D	309	ASP	-1	-0.918	-0.952	12.808	-0.083	-0.083	0.000	0.000	0.000	0.000
29	D	310	GLN	0	-0.051	-0.017	14.708	0.065	0.065	0.000	0.000	0.000	0.000
30	D	311	LYS	1	0.847	0.923	18.047	0.031	0.031	0.000	0.000	0.000	0.000
31	D	312	ASP	-1	-0.837	-0.902	17.102	0.167	0.167	0.000	0.000	0.000	0.000
32	D	313	LEU	0	-0.053	-0.029	13.910	-0.031	-0.031	0.000	0.000	0.000	0.000
33	D	314	VAL	0	-0.027	-0.012	17.273	0.036	0.036	0.000	0.000	0.000	0.000

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