FMO DATABASE

FMODB ID: R5LV8

Calculation Name: 3K6G-A-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: A

ChEMBL ID: CHEMBL3751647

UniProt ID: Q9NYB0

Base Structure: X-ray

Registration Date: 2023-03-14

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	93
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-634421.825508
FMO2-HF: Nuclear repulsion	598091.413787
FMO2-HF: Total energy	-36330.411721
FMO2-MP2: Total energy	-36438.141141

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(A:306:VAL)

Summations of interaction energy for fragment #1(A:306:VAL)

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.
-4.734	1.248	1.144	-3.055	-4.071	-0.005

Interaction energy analysis for fragmet #1(A:306:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.024

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

Sort

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	A	308	GLN	0	0.047	-0.001	3.712	-1.281	1.130	-0.004	-1.296	-1.110	0.006
4	A	309	PRO	0	0.002	-0.007	5.894	0.413	0.413	0.000	0.000	0.000	0.000
5	A	310	GLU	-1	-0.788	-0.840	2.880	-4.747	-1.783	0.259	-1.497	-1.726	-0.011
6	A	311	VAL	0	0.025	0.016	2.739	-0.166	0.389	0.890	-0.260	-1.186	0.000
7	A	312	GLY	0	0.005	-0.002	5.205	0.186	0.238	-0.001	-0.002	-0.049	0.000
8	A	313	ALA	0	0.012	-0.006	8.061	0.138	0.138	0.000	0.000	0.000	0.000
9	A	314	ALA	0	0.037	0.017	6.910	0.090	0.090	0.000	0.000	0.000	0.000
10	A	315	ILE	0	-0.011	-0.010	8.183	0.054	0.054	0.000	0.000	0.000	0.000
11	A	316	LYS	1	0.841	0.926	10.502	0.288	0.288	0.000	0.000	0.000	0.000
12	A	317	ILE	0	0.090	0.045	11.271	0.027	0.027	0.000	0.000	0.000	0.000
13	A	318	ILE	0	0.027	0.008	9.621	0.019	0.019	0.000	0.000	0.000	0.000
14	A	319	ARG	1	0.914	0.952	13.630	0.110	0.110	0.000	0.000	0.000	0.000
15	A	320	GLN	0	0.008	0.005	16.059	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	321	LEU	0	-0.015	-0.007	15.220	0.007	0.007	0.000	0.000	0.000	0.000
17	A	322	MET	0	-0.058	-0.004	15.437	0.008	0.008	0.000	0.000	0.000	0.000
18	A	323	GLU	-1	-0.927	-0.963	19.450	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	324	LYS	1	0.948	0.988	21.785	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	325	PHE	0	-0.018	-0.024	21.147	0.002	0.002	0.000	0.000	0.000	0.000
21	A	326	ASN	0	-0.048	-0.012	24.168	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	327	LEU	0	-0.012	0.006	20.691	0.009	0.009	0.000	0.000	0.000	0.000
23	A	328	ASP	-1	-0.726	-0.837	19.213	0.091	0.091	0.000	0.000	0.000	0.000
24	A	329	LEU	0	0.053	0.007	12.106	0.009	0.009	0.000	0.000	0.000	0.000
25	A	330	SER	0	-0.053	-0.037	15.054	0.035	0.035	0.000	0.000	0.000	0.000
26	A	331	THR	0	-0.036	-0.037	16.824	0.030	0.030	0.000	0.000	0.000	0.000
27	A	332	VAL	0	0.003	0.010	14.453	0.018	0.018	0.000	0.000	0.000	0.000
28	A	333	THR	0	-0.023	-0.027	10.868	0.027	0.027	0.000	0.000	0.000	0.000
29	A	334	GLN	0	-0.002	-0.004	13.250	0.063	0.063	0.000	0.000	0.000	0.000
30	A	335	ALA	0	0.028	0.017	15.769	0.017	0.017	0.000	0.000	0.000	0.000
31	A	336	PHE	0	0.045	0.022	11.495	0.007	0.007	0.000	0.000	0.000	0.000
32	A	337	LEU	0	-0.027	-0.006	10.343	0.033	0.033	0.000	0.000	0.000	0.000
33	A	338	LYS	1	0.876	0.949	13.335	-0.243	-0.243	0.000	0.000	0.000	0.000
34	A	339	ASN	0	0.031	0.001	15.488	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	340	SER	0	0.006	0.004	13.014	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	341	GLY	0	0.007	0.015	10.572	0.038	0.038	0.000	0.000	0.000	0.000
37	A	342	GLU	-1	-0.811	-0.881	11.413	0.171	0.171	0.000	0.000	0.000	0.000
38	A	343	LEU	0	0.012	0.018	14.156	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	344	GLU	-1	-0.918	-0.942	15.524	0.079	0.079	0.000	0.000	0.000	0.000
40	A	345	ALA	0	0.049	0.025	18.208	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	346	THR	0	0.002	-0.023	15.327	0.004	0.004	0.000	0.000	0.000	0.000
42	A	347	SER	0	-0.058	-0.049	17.938	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	348	ALA	0	0.027	0.016	20.102	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	349	PHE	0	0.005	0.017	20.328	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	350	LEU	0	-0.046	-0.041	18.225	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	351	ALA	0	-0.032	0.001	22.498	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	352	SER	0	-0.059	-0.042	25.550	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	353	GLY	0	-0.008	0.006	25.681	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	354	GLN	0	-0.061	-0.046	25.603	0.013	0.013	0.000	0.000	0.000	0.000
50	A	355	ARG	1	0.734	0.854	19.341	-0.177	-0.177	0.000	0.000	0.000	0.000
51	A	356	ALA	0	0.012	-0.008	23.065	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	357	ASP	-1	-0.776	-0.873	23.209	0.137	0.137	0.000	0.000	0.000	0.000
53	A	358	GLY	0	-0.003	0.012	25.560	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	359	TYR	0	-0.046	-0.011	24.363	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	360	PRO	0	-0.005	0.002	24.317	0.003	0.003	0.000	0.000	0.000	0.000
56	A	361	ILE	0	0.004	-0.004	20.345	0.013	0.013	0.000	0.000	0.000	0.000
57	A	362	TRP	0	0.028	0.010	18.169	0.003	0.003	0.000	0.000	0.000	0.000
58	A	363	SER	0	-0.062	-0.066	19.812	0.006	0.006	0.000	0.000	0.000	0.000
59	A	364	ARG	1	0.943	0.952	19.394	-0.280	-0.280	0.000	0.000	0.000	0.000
60	A	365	GLN	0	0.001	-0.009	21.410	0.013	0.013	0.000	0.000	0.000	0.000
61	A	366	ASP	-1	-0.679	-0.793	21.675	0.195	0.195	0.000	0.000	0.000	0.000
62	A	367	ASP	-1	-0.797	-0.879	16.534	0.402	0.402	0.000	0.000	0.000	0.000
63	A	368	ILE	0	-0.097	-0.038	19.527	0.027	0.027	0.000	0.000	0.000	0.000
64	A	369	ASP	-1	-0.776	-0.881	22.294	0.180	0.180	0.000	0.000	0.000	0.000
65	A	370	LEU	0	-0.035	-0.016	18.147	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	371	GLN	0	-0.058	-0.031	17.761	0.008	0.008	0.000	0.000	0.000	0.000
67	A	372	LYS	1	0.857	0.936	21.651	-0.176	-0.176	0.000	0.000	0.000	0.000
68	A	373	ASP	-1	-0.954	-0.972	25.433	0.195	0.195	0.000	0.000	0.000	0.000
69	A	374	ASP	-1	-0.827	-0.905	26.913	0.131	0.131	0.000	0.000	0.000	0.000
70	A	375	GLU	-1	-0.930	-0.956	28.893	0.131	0.131	0.000	0.000	0.000	0.000
71	A	376	ASP	-1	-0.892	-0.940	30.781	0.113	0.113	0.000	0.000	0.000	0.000
72	A	377	THR	0	-0.086	-0.078	27.003	0.001	0.001	0.000	0.000	0.000	0.000
73	A	378	ARG	1	0.882	0.947	23.383	-0.217	-0.217	0.000	0.000	0.000	0.000
74	A	379	GLU	-1	-0.853	-0.939	27.419	0.140	0.140	0.000	0.000	0.000	0.000
75	A	380	ALA	0	-0.051	-0.019	29.861	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	381	LEU	0	-0.033	-0.016	23.421	0.001	0.001	0.000	0.000	0.000	0.000
77	A	382	VAL	0	-0.004	-0.010	25.936	0.003	0.003	0.000	0.000	0.000	0.000
78	A	383	LYS	1	0.927	0.968	27.259	-0.103	-0.103	0.000	0.000	0.000	0.000
79	A	384	LYS	1	0.782	0.888	25.421	-0.175	-0.175	0.000	0.000	0.000	0.000
80	A	385	PHE	0	-0.026	-0.029	22.674	0.000	0.000	0.000	0.000	0.000	0.000
81	A	386	GLY	0	0.089	0.063	24.507	0.000	0.000	0.000	0.000	0.000	0.000
82	A	387	ALA	0	0.028	-0.007	23.901	0.015	0.015	0.000	0.000	0.000	0.000
83	A	388	GLN	0	0.016	0.015	21.100	0.024	0.024	0.000	0.000	0.000	0.000
84	A	389	ASN	0	-0.017	-0.012	19.632	0.032	0.032	0.000	0.000	0.000	0.000
85	A	390	VAL	0	0.005	0.008	19.012	0.032	0.032	0.000	0.000	0.000	0.000
86	A	391	ALA	0	0.011	0.008	19.046	0.031	0.031	0.000	0.000	0.000	0.000
87	A	392	ARG	1	0.855	0.903	15.513	-0.156	-0.156	0.000	0.000	0.000	0.000
88	A	393	ARG	1	0.748	0.868	14.404	-0.317	-0.317	0.000	0.000	0.000	0.000
89	A	394	ILE	0	0.032	0.005	14.787	0.061	0.061	0.000	0.000	0.000	0.000
90	A	395	GLU	-1	-0.824	-0.888	10.225	0.770	0.770	0.000	0.000	0.000	0.000
91	A	396	PHE	0	-0.043	-0.022	9.170	0.155	0.155	0.000	0.000	0.000	0.000
92	A	397	ARG	1	0.806	0.896	10.157	-0.448	-0.448	0.000	0.000	0.000	0.000
93	A	398	LYS	1	0.802	0.902	8.201	-0.896	-0.896	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:306:VAL)