FMO DATABASE

FMODB ID: LNYG9

Calculation Name: 5JRT-A-Xray372

Preferred Name: Tankyrase-2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5JRT

Chain ID: A

ChEMBL ID: CHEMBL6154

UniProt ID: Q9H2K2

Base Structure: X-ray

Registration Date: 2023-09-23

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	64
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-389968.70613
FMO2-HF: Nuclear repulsion	364016.494714
FMO2-HF: Total energy	-25952.211416
FMO2-MP2: Total energy	-26028.394236

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:874:VAL)

Summations of interaction energy for fragment #1(A:874: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.
1.747	1.095	9.153	-2.243	-6.258	-0.006

Interaction energy analysis for fragmet #1(A:874:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.009

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	A	876	PHE	0	0.026	0.000	2.278	-0.837	-1.623	9.154	-2.232	-6.136	-0.006
4	A	877	SER	0	-0.062	-0.052	4.574	0.564	0.698	-0.001	-0.011	-0.122	0.000
5	A	878	ILE	0	0.035	0.017	6.407	0.161	0.161	0.000	0.000	0.000	0.000
6	A	879	THR	0	0.036	0.018	5.397	0.195	0.195	0.000	0.000	0.000	0.000
7	A	880	GLN	0	-0.015	-0.004	8.082	0.097	0.097	0.000	0.000	0.000	0.000
8	A	881	PHE	0	-0.029	-0.013	10.573	0.090	0.090	0.000	0.000	0.000	0.000
9	A	882	VAL	0	0.046	0.010	11.450	0.057	0.057	0.000	0.000	0.000	0.000
10	A	883	ARG	1	0.931	0.964	9.587	0.525	0.525	0.000	0.000	0.000	0.000
11	A	884	ASN	0	-0.033	-0.013	13.919	0.027	0.027	0.000	0.000	0.000	0.000
12	A	885	LEU	0	-0.065	-0.010	16.234	0.031	0.031	0.000	0.000	0.000	0.000
13	A	886	GLY	0	-0.016	-0.010	17.404	0.024	0.024	0.000	0.000	0.000	0.000
14	A	887	LEU	0	-0.077	-0.042	16.201	0.022	0.022	0.000	0.000	0.000	0.000
15	A	888	GLU	-1	-0.874	-0.946	12.241	-0.269	-0.269	0.000	0.000	0.000	0.000
16	A	889	HIS	0	-0.011	-0.003	13.269	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	890	LEU	0	-0.016	-0.008	14.543	0.022	0.022	0.000	0.000	0.000	0.000
18	A	891	MET	0	-0.004	-0.002	7.104	0.046	0.046	0.000	0.000	0.000	0.000
19	A	892	ASP	-1	-0.847	-0.913	9.563	0.040	0.040	0.000	0.000	0.000	0.000
20	A	893	ILE	0	-0.067	-0.031	11.297	0.064	0.064	0.000	0.000	0.000	0.000
21	A	894	PHE	0	0.027	-0.011	9.398	0.059	0.059	0.000	0.000	0.000	0.000
22	A	895	GLU	-1	-0.949	-0.965	5.511	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	896	ARG	1	0.898	0.949	7.652	0.053	0.053	0.000	0.000	0.000	0.000
24	A	897	GLU	-1	-0.957	-0.985	10.741	0.388	0.388	0.000	0.000	0.000	0.000
25	A	898	GLN	0	-0.075	-0.021	6.361	0.616	0.616	0.000	0.000	0.000	0.000
26	A	899	ILE	0	-0.020	-0.001	8.072	0.096	0.096	0.000	0.000	0.000	0.000
27	A	900	THR	0	0.026	0.005	5.683	-0.182	-0.182	0.000	0.000	0.000	0.000
28	A	901	LEU	0	0.016	-0.003	7.880	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	902	ARG	1	0.933	0.948	10.419	-0.122	-0.122	0.000	0.000	0.000	0.000
30	A	903	VAL	0	0.024	0.023	11.048	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	904	LEU	0	0.013	-0.004	12.048	-0.046	-0.046	0.000	0.000	0.000	0.000
32	A	905	VAL	0	-0.060	-0.034	13.917	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	906	GLU	-1	-0.914	-0.953	16.318	0.126	0.126	0.000	0.000	0.000	0.000
34	A	907	MET	0	-0.103	-0.022	15.097	0.012	0.012	0.000	0.000	0.000	0.000
35	A	908	GLY	0	0.073	0.035	18.602	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	909	HIS	0	-0.049	-0.051	21.322	0.012	0.012	0.000	0.000	0.000	0.000
37	A	910	LYS	1	0.827	0.921	23.222	-0.147	-0.147	0.000	0.000	0.000	0.000
38	A	911	GLU	-1	-0.789	-0.903	18.684	0.135	0.135	0.000	0.000	0.000	0.000
39	A	912	LEU	0	0.020	0.002	16.862	0.008	0.008	0.000	0.000	0.000	0.000
40	A	913	LYS	1	0.909	0.940	19.394	-0.066	-0.066	0.000	0.000	0.000	0.000
41	A	914	GLU	-1	-0.889	-0.934	20.341	0.166	0.166	0.000	0.000	0.000	0.000
42	A	915	ILE	0	0.016	0.029	14.552	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	916	GLY	0	0.018	0.021	17.309	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	917	ILE	0	0.001	0.021	15.674	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	918	ASN	0	0.030	-0.019	19.735	0.005	0.005	0.000	0.000	0.000	0.000
46	A	919	ALA	0	-0.021	0.000	22.908	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	920	TYR	0	0.056	0.012	23.759	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	921	GLY	0	0.023	0.005	25.222	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	922	HIS	0	-0.001	-0.006	20.187	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	923	ARG	1	0.868	0.932	20.741	-0.054	-0.054	0.000	0.000	0.000	0.000
51	A	924	GLU	-1	-0.761	-0.842	21.749	0.006	0.006	0.000	0.000	0.000	0.000
52	A	925	LYS	1	0.890	0.965	20.568	0.058	0.058	0.000	0.000	0.000	0.000
53	A	926	LEU	0	0.029	0.013	15.613	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	927	ILE	0	0.045	0.016	19.206	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	928	LYS	1	0.853	0.904	21.588	0.009	0.009	0.000	0.000	0.000	0.000
56	A	929	GLY	0	-0.005	-0.005	19.506	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	930	VAL	0	0.018	0.011	16.956	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	931	GLU	-1	-0.912	-0.950	19.312	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	932	ARG	1	0.886	0.936	22.351	0.051	0.051	0.000	0.000	0.000	0.000
60	A	933	LEU	0	-0.005	0.020	15.463	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	934	ILE	0	0.001	-0.003	19.620	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	935	SER	0	-0.066	-0.041	21.605	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	936	GLY	0	-0.014	0.002	23.384	0.001	0.001	0.000	0.000	0.000	0.000
64	A	937	GLN	0	-0.102	-0.046	17.839	-0.023	-0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:874:VAL)