FMO DATABASE

FMODB ID: ZYZ1N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-632566.476047
FMO2-HF: Nuclear repulsion	596236.194131
FMO2-HF: Total energy	-36330.281915
FMO2-MP2: Total energy	-36438.046212

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.
-3.331	1.7	0.521	-2.402	-3.149	0.002

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 : 0.027 / q_NPA : 0.016

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	0.061	0.006	3.768	-1.850	0.657	-0.013	-1.336	-1.158	0.008
4	A	309	PRO	0	0.001	-0.010	5.978	0.414	0.414	0.000	0.000	0.000	0.000
5	A	310	GLU	-1	-0.798	-0.850	3.331	-3.086	-1.303	0.087	-0.866	-1.005	-0.006
6	A	311	VAL	0	0.028	0.016	2.811	-0.206	0.493	0.448	-0.200	-0.946	0.000
7	A	312	GLY	0	-0.001	0.000	5.377	0.263	0.305	-0.001	0.000	-0.040	0.000
8	A	313	ALA	0	0.012	-0.005	8.394	0.163	0.163	0.000	0.000	0.000	0.000
9	A	314	ALA	0	0.048	0.023	7.320	0.110	0.110	0.000	0.000	0.000	0.000
10	A	315	ILE	0	-0.012	-0.010	8.232	0.087	0.087	0.000	0.000	0.000	0.000
11	A	316	LYS	1	0.853	0.932	10.697	0.401	0.401	0.000	0.000	0.000	0.000
12	A	317	ILE	0	0.079	0.044	11.642	0.036	0.036	0.000	0.000	0.000	0.000
13	A	318	ILE	0	0.020	0.004	9.999	0.027	0.027	0.000	0.000	0.000	0.000
14	A	319	ARG	1	0.914	0.945	14.001	0.189	0.189	0.000	0.000	0.000	0.000
15	A	320	GLN	0	0.023	0.015	16.349	0.008	0.008	0.000	0.000	0.000	0.000
16	A	321	LEU	0	-0.003	0.002	15.866	0.013	0.013	0.000	0.000	0.000	0.000
17	A	322	MET	0	-0.057	-0.004	15.677	0.011	0.011	0.000	0.000	0.000	0.000
18	A	323	GLU	-1	-0.965	-0.970	19.657	-0.060	-0.060	0.000	0.000	0.000	0.000
19	A	324	LYS	1	0.950	0.986	22.091	0.025	0.025	0.000	0.000	0.000	0.000
20	A	325	PHE	0	-0.022	-0.032	21.570	0.005	0.005	0.000	0.000	0.000	0.000
21	A	326	ASN	0	-0.038	-0.001	24.070	0.001	0.001	0.000	0.000	0.000	0.000
22	A	327	LEU	0	-0.011	-0.001	20.976	0.010	0.010	0.000	0.000	0.000	0.000
23	A	328	ASP	-1	-0.769	-0.863	19.500	0.042	0.042	0.000	0.000	0.000	0.000
24	A	329	LEU	0	0.059	-0.004	12.569	0.007	0.007	0.000	0.000	0.000	0.000
25	A	330	SER	0	-0.026	-0.019	15.522	0.022	0.022	0.000	0.000	0.000	0.000
26	A	331	THR	0	-0.024	-0.022	16.868	0.029	0.029	0.000	0.000	0.000	0.000
27	A	332	VAL	0	0.014	0.012	15.110	0.016	0.016	0.000	0.000	0.000	0.000
28	A	333	THR	0	-0.030	-0.032	11.224	0.017	0.017	0.000	0.000	0.000	0.000
29	A	334	GLN	0	-0.004	-0.008	13.541	0.063	0.063	0.000	0.000	0.000	0.000
30	A	335	ALA	0	0.035	0.020	15.919	0.021	0.021	0.000	0.000	0.000	0.000
31	A	336	PHE	0	0.055	0.029	11.875	0.006	0.006	0.000	0.000	0.000	0.000
32	A	337	LEU	0	-0.038	-0.003	10.342	0.035	0.035	0.000	0.000	0.000	0.000
33	A	338	LYS	1	0.878	0.952	13.409	-0.203	-0.203	0.000	0.000	0.000	0.000
34	A	339	ASN	0	0.029	0.001	15.783	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	340	SER	0	0.007	0.002	13.119	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	341	GLY	0	-0.013	-0.005	10.876	0.025	0.025	0.000	0.000	0.000	0.000
37	A	342	GLU	-1	-0.821	-0.879	11.810	0.136	0.136	0.000	0.000	0.000	0.000
38	A	343	LEU	0	0.018	0.013	14.847	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	344	GLU	-1	-0.917	-0.947	16.133	0.051	0.051	0.000	0.000	0.000	0.000
40	A	345	ALA	0	0.057	0.031	18.558	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	346	THR	0	0.010	-0.020	15.965	0.006	0.006	0.000	0.000	0.000	0.000
42	A	347	SER	0	-0.058	-0.041	18.506	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	348	ALA	0	0.025	0.012	20.735	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	349	PHE	0	-0.005	0.002	20.783	0.000	0.000	0.000	0.000	0.000	0.000
45	A	350	LEU	0	-0.044	-0.028	18.800	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	351	ALA	0	-0.044	-0.005	23.061	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	352	SER	0	-0.041	-0.027	26.152	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	353	GLY	0	-0.004	0.008	26.019	0.000	0.000	0.000	0.000	0.000	0.000
49	A	354	GLN	0	-0.075	-0.053	26.249	0.013	0.013	0.000	0.000	0.000	0.000
50	A	355	ARG	1	0.768	0.885	19.499	-0.148	-0.148	0.000	0.000	0.000	0.000
51	A	356	ALA	0	0.024	-0.004	23.776	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	357	ASP	-1	-0.806	-0.906	23.479	0.114	0.114	0.000	0.000	0.000	0.000
53	A	358	GLY	0	-0.007	0.012	26.003	0.000	0.000	0.000	0.000	0.000	0.000
54	A	359	TYR	0	-0.035	-0.009	24.703	0.002	0.002	0.000	0.000	0.000	0.000
55	A	360	PRO	0	-0.006	0.004	25.188	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	361	ILE	0	-0.011	-0.007	20.359	0.011	0.011	0.000	0.000	0.000	0.000
57	A	362	TRP	0	0.020	0.001	18.304	0.007	0.007	0.000	0.000	0.000	0.000
58	A	363	SER	0	-0.055	-0.060	20.305	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	364	ARG	1	0.965	0.968	18.018	-0.273	-0.273	0.000	0.000	0.000	0.000
60	A	365	GLN	0	-0.005	-0.020	21.611	0.014	0.014	0.000	0.000	0.000	0.000
61	A	366	ASP	-1	-0.690	-0.792	22.015	0.172	0.172	0.000	0.000	0.000	0.000
62	A	367	ASP	-1	-0.792	-0.876	17.006	0.352	0.352	0.000	0.000	0.000	0.000
63	A	368	ILE	0	-0.069	-0.035	19.974	0.018	0.018	0.000	0.000	0.000	0.000
64	A	369	ASP	-1	-0.781	-0.880	22.377	0.174	0.174	0.000	0.000	0.000	0.000
65	A	370	LEU	0	-0.040	-0.014	18.102	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	371	GLN	0	-0.078	-0.040	18.225	0.017	0.017	0.000	0.000	0.000	0.000
67	A	372	LYS	1	0.851	0.929	21.927	-0.172	-0.172	0.000	0.000	0.000	0.000
68	A	373	ASP	-1	-0.964	-0.966	25.723	0.190	0.190	0.000	0.000	0.000	0.000
69	A	374	ASP	-1	-0.817	-0.904	27.255	0.127	0.127	0.000	0.000	0.000	0.000
70	A	375	GLU	-1	-0.930	-0.964	29.378	0.128	0.128	0.000	0.000	0.000	0.000
71	A	376	ASP	-1	-0.885	-0.942	31.123	0.108	0.108	0.000	0.000	0.000	0.000
72	A	377	THR	0	-0.099	-0.076	27.027	0.000	0.000	0.000	0.000	0.000	0.000
73	A	378	ARG	1	0.883	0.931	23.067	-0.220	-0.220	0.000	0.000	0.000	0.000
74	A	379	GLU	-1	-0.881	-0.938	27.647	0.129	0.129	0.000	0.000	0.000	0.000
75	A	380	ALA	0	-0.043	-0.017	30.040	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	381	LEU	0	-0.034	-0.016	23.542	0.000	0.000	0.000	0.000	0.000	0.000
77	A	382	VAL	0	0.014	0.003	26.072	0.001	0.001	0.000	0.000	0.000	0.000
78	A	383	LYS	1	0.934	0.982	27.391	-0.095	-0.095	0.000	0.000	0.000	0.000
79	A	384	LYS	1	0.794	0.896	25.631	-0.156	-0.156	0.000	0.000	0.000	0.000
80	A	385	PHE	0	-0.038	-0.036	22.752	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	386	GLY	0	0.076	0.054	24.858	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	387	ALA	0	0.023	-0.014	24.367	0.014	0.014	0.000	0.000	0.000	0.000
83	A	388	GLN	0	0.012	0.003	21.556	0.023	0.023	0.000	0.000	0.000	0.000
84	A	389	ASN	0	-0.010	-0.011	19.955	0.028	0.028	0.000	0.000	0.000	0.000
85	A	390	VAL	0	0.011	0.015	19.237	0.029	0.029	0.000	0.000	0.000	0.000
86	A	391	ALA	0	0.005	0.005	19.219	0.030	0.030	0.000	0.000	0.000	0.000
87	A	392	ARG	1	0.876	0.920	15.787	-0.133	-0.133	0.000	0.000	0.000	0.000
88	A	393	ARG	1	0.759	0.864	14.579	-0.277	-0.277	0.000	0.000	0.000	0.000
89	A	394	ILE	0	0.027	0.007	14.752	0.059	0.059	0.000	0.000	0.000	0.000
90	A	395	GLU	-1	-0.826	-0.896	10.715	0.699	0.699	0.000	0.000	0.000	0.000
91	A	396	PHE	0	-0.057	-0.029	9.436	0.138	0.138	0.000	0.000	0.000	0.000
92	A	397	ARG	1	0.800	0.892	9.979	-0.396	-0.396	0.000	0.000	0.000	0.000
93	A	398	LYS	1	0.814	0.922	8.236	-0.807	-0.807	0.000	0.000	0.000	0.000

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