FMO DATABASE

FMODB ID: 3Q33L

Calculation Name: 3K6G-D-Xray317

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	35
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-111227.071544
FMO2-HF: Nuclear repulsion	98488.882695
FMO2-HF: Total energy	-12738.188849
FMO2-MP2: Total energy	-12774.177542

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:281:ACE )

Summations of interaction energy for fragment #1(D:281:ACE )

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.
1.144	1.942	-0.005	-0.361	-0.432	0

Interaction energy analysis for fragmet #1(D:281:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.014

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].
3	D	283	ILE	0	-0.007	0.016	3.864	0.951	1.749	-0.005	-0.361	-0.432
4	D	284	GLY	0	0.055	0.034	6.793	0.049	0.049	0.000	0.000	0.000
5	D	285	MET	0	0.067	0.024	9.807	0.062	0.062	0.000	0.000	0.000
6	D	286	MET	0	0.032	0.004	13.087	0.059	0.059	0.000	0.000	0.000
7	D	287	THR	0	0.001	0.007	9.788	0.028	0.028	0.000	0.000	0.000
8	D	288	LEU	0	0.010	0.001	10.544	0.052	0.052	0.000	0.000	0.000
9	D	289	LYS	1	0.880	0.962	12.497	0.181	0.181	0.000	0.000	0.000
10	D	290	ALA	0	-0.001	0.000	15.187	0.028	0.028	0.000	0.000	0.000
11	D	291	ALA	0	0.019	0.023	12.870	0.028	0.028	0.000	0.000	0.000
12	D	292	PHE	0	0.006	0.005	14.964	0.022	0.022	0.000	0.000	0.000
13	D	293	LYS	1	0.880	0.925	17.112	0.104	0.104	0.000	0.000	0.000
14	D	294	THR	0	-0.066	-0.041	17.774	0.017	0.017	0.000	0.000	0.000
15	D	295	LEU	0	-0.032	-0.023	15.324	0.011	0.011	0.000	0.000	0.000
16	D	296	SER	0	-0.064	-0.010	19.513	0.006	0.006	0.000	0.000	0.000
17	D	297	GLY	0	0.043	0.027	22.097	0.006	0.006	0.000	0.000	0.000
18	D	298	ALA	0	0.025	0.019	24.855	0.005	0.005	0.000	0.000	0.000
19	D	299	GLN	0	-0.046	-0.042	26.093	-0.008	-0.008	0.000	0.000	0.000
20	D	300	ASP	-1	-0.867	-0.929	27.977	-0.072	-0.072	0.000	0.000	0.000
21	D	301	SER	0	-0.044	-0.024	22.298	-0.010	-0.010	0.000	0.000	0.000
22	D	302	GLU	-1	-0.822	-0.921	22.947	-0.124	-0.124	0.000	0.000	0.000
23	D	303	ALA	0	0.052	0.020	23.773	-0.012	-0.012	0.000	0.000	0.000
24	D	304	ALA	0	0.007	0.001	23.802	-0.008	-0.008	0.000	0.000	0.000
25	D	305	PHE	0	0.016	-0.003	15.695	-0.008	-0.008	0.000	0.000	0.000
26	D	306	ALA	0	0.025	0.011	20.817	-0.017	-0.017	0.000	0.000	0.000
27	D	307	LYS	1	0.926	0.963	23.038	0.090	0.090	0.000	0.000	0.000
28	D	308	LEU	0	-0.061	-0.036	19.106	0.001	0.001	0.000	0.000	0.000
29	D	309	ASP	-1	-0.922	-0.953	18.749	-0.260	-0.260	0.000	0.000	0.000
30	D	310	GLN	0	-0.046	-0.015	20.295	0.008	0.008	0.000	0.000	0.000
31	D	311	LYS	1	0.844	0.922	23.644	0.116	0.116	0.000	0.000	0.000
32	D	312	ASP	-1	-0.833	-0.901	22.383	-0.178	-0.178	0.000	0.000	0.000
33	D	313	LEU	0	-0.059	-0.033	17.775	0.012	0.012	0.000	0.000	0.000
34	D	314	VAL	0	-0.018	-0.004	21.720	0.004	0.004	0.000	0.000	0.000
35	D	315	NME	0	-0.008	-0.006	23.042	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:281:ACE )