FMO DATABASE

FMODB ID: 98Z72

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

Total energy (hartree)

FMO2-HF: Electronic energy	-390501.497372
FMO2-HF: Nuclear repulsion	364548.906393
FMO2-HF: Total energy	-25952.590978
FMO2-MP2: Total energy	-26028.808718

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.
1.03	4.748	3.211	-2.14	-4.787	-0.004

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 : 0.045 / q_NPA : 0.026

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	0.037	0.003	2.641	-3.123	0.466	3.212	-2.131	-4.669	-0.004
4	A	877	SER	0	-0.065	-0.057	4.586	0.740	0.869	-0.001	-0.009	-0.118	0.000
5	A	878	ILE	0	0.026	0.013	6.411	0.321	0.321	0.000	0.000	0.000	0.000
6	A	879	THR	0	0.035	0.012	5.371	0.327	0.327	0.000	0.000	0.000	0.000
7	A	880	GLN	0	-0.023	-0.014	8.090	0.147	0.147	0.000	0.000	0.000	0.000
8	A	881	PHE	0	-0.022	-0.006	10.575	0.130	0.130	0.000	0.000	0.000	0.000
9	A	882	VAL	0	0.042	0.011	11.434	0.097	0.097	0.000	0.000	0.000	0.000
10	A	883	ARG	1	0.882	0.931	9.133	0.611	0.611	0.000	0.000	0.000	0.000
11	A	884	ASN	0	-0.023	-0.004	13.914	0.054	0.054	0.000	0.000	0.000	0.000
12	A	885	LEU	0	-0.033	0.007	16.243	0.047	0.047	0.000	0.000	0.000	0.000
13	A	886	GLY	0	-0.007	-0.011	17.398	0.038	0.038	0.000	0.000	0.000	0.000
14	A	887	LEU	0	-0.081	-0.042	16.154	0.035	0.035	0.000	0.000	0.000	0.000
15	A	888	GLU	-1	-0.810	-0.905	11.921	-0.310	-0.310	0.000	0.000	0.000	0.000
16	A	889	HIS	0	-0.021	-0.011	13.255	0.002	0.002	0.000	0.000	0.000	0.000
17	A	890	LEU	0	-0.005	-0.008	14.523	0.030	0.030	0.000	0.000	0.000	0.000
18	A	891	MET	0	-0.003	0.003	7.047	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	892	ASP	-1	-0.773	-0.874	9.548	0.082	0.082	0.000	0.000	0.000	0.000
20	A	893	ILE	0	-0.044	-0.017	11.290	0.069	0.069	0.000	0.000	0.000	0.000
21	A	894	PHE	0	0.023	-0.011	9.330	0.030	0.030	0.000	0.000	0.000	0.000
22	A	895	GLU	-1	-0.934	-0.959	5.380	0.094	0.094	0.000	0.000	0.000	0.000
23	A	896	ARG	1	0.793	0.900	7.638	0.066	0.066	0.000	0.000	0.000	0.000
24	A	897	GLU	-1	-0.932	-0.981	10.734	0.250	0.250	0.000	0.000	0.000	0.000
25	A	898	GLN	0	-0.109	-0.040	6.158	0.364	0.364	0.000	0.000	0.000	0.000
26	A	899	ILE	0	-0.021	0.000	8.069	-0.149	-0.149	0.000	0.000	0.000	0.000
27	A	900	THR	0	0.024	0.002	5.548	-0.160	-0.160	0.000	0.000	0.000	0.000
28	A	901	LEU	0	0.001	-0.010	7.884	0.243	0.243	0.000	0.000	0.000	0.000
29	A	902	ARG	1	0.935	0.950	10.229	0.848	0.848	0.000	0.000	0.000	0.000
30	A	903	VAL	0	0.025	0.025	10.765	0.086	0.086	0.000	0.000	0.000	0.000
31	A	904	LEU	0	0.013	-0.007	12.053	0.074	0.074	0.000	0.000	0.000	0.000
32	A	905	VAL	0	-0.065	-0.032	13.923	0.048	0.048	0.000	0.000	0.000	0.000
33	A	906	GLU	-1	-0.902	-0.947	16.321	-0.220	-0.220	0.000	0.000	0.000	0.000
34	A	907	MET	0	-0.110	-0.029	15.121	0.030	0.030	0.000	0.000	0.000	0.000
35	A	908	GLY	0	0.069	0.034	18.606	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	909	HIS	0	-0.026	-0.047	21.329	0.013	0.013	0.000	0.000	0.000	0.000
37	A	910	LYS	1	0.772	0.883	22.855	0.041	0.041	0.000	0.000	0.000	0.000
38	A	911	GLU	-1	-0.766	-0.890	18.658	-0.066	-0.066	0.000	0.000	0.000	0.000
39	A	912	LEU	0	0.006	-0.003	16.954	0.014	0.014	0.000	0.000	0.000	0.000
40	A	913	LYS	1	0.917	0.948	19.401	0.033	0.033	0.000	0.000	0.000	0.000
41	A	914	GLU	-1	-0.854	-0.910	20.472	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	915	ILE	0	0.009	0.026	14.781	0.014	0.014	0.000	0.000	0.000	0.000
43	A	916	GLY	0	0.023	0.020	17.288	0.013	0.013	0.000	0.000	0.000	0.000
44	A	917	ILE	0	0.003	0.020	15.497	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	918	ASN	0	0.029	-0.007	19.709	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	919	ALA	0	-0.010	0.010	22.882	0.002	0.002	0.000	0.000	0.000	0.000
47	A	920	TYR	0	0.010	-0.022	23.729	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	921	GLY	0	0.037	0.011	25.189	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	922	HIS	0	-0.002	-0.005	20.154	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	923	ARG	1	0.853	0.920	20.707	0.050	0.050	0.000	0.000	0.000	0.000
51	A	924	GLU	-1	-0.776	-0.841	21.711	-0.132	-0.132	0.000	0.000	0.000	0.000
52	A	925	LYS	1	0.849	0.936	20.473	0.163	0.163	0.000	0.000	0.000	0.000
53	A	926	LEU	0	0.023	0.015	15.645	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	927	ILE	0	0.044	0.015	19.167	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	928	LYS	1	0.864	0.920	21.570	0.120	0.120	0.000	0.000	0.000	0.000
56	A	929	GLY	0	-0.012	-0.004	19.541	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	930	VAL	0	0.028	0.012	16.951	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	931	GLU	-1	-0.872	-0.935	19.359	-0.176	-0.176	0.000	0.000	0.000	0.000
59	A	932	ARG	1	0.895	0.960	22.249	0.186	0.186	0.000	0.000	0.000	0.000
60	A	933	LEU	0	-0.007	0.015	15.391	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	934	ILE	0	0.018	0.012	19.837	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	935	SER	0	-0.054	-0.054	21.653	0.010	0.010	0.000	0.000	0.000	0.000
63	A	936	GLY	0	-0.037	-0.009	23.418	0.013	0.013	0.000	0.000	0.000	0.000
64	A	937	GLN	0	-0.131	-0.062	17.777	-0.012	-0.012	0.000	0.000	0.000	0.000

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