FMO DATABASE

FMODB ID: MN48Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-391392.317294
FMO2-HF: Nuclear repulsion	365439.603792
FMO2-HF: Total energy	-25952.713501
FMO2-MP2: Total energy	-26028.882555

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.
1.591	5.299	2.369	-1.864	-4.213	-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 : 0.050 / q_NPA : 0.029

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	0.038	0.006	2.658	-2.554	1.036	2.370	-1.855	-4.105	-0.004
4	A	877	SER	0	-0.060	-0.050	4.642	0.616	0.734	-0.001	-0.009	-0.108	0.000
5	A	878	ILE	0	0.007	0.006	6.476	0.302	0.302	0.000	0.000	0.000	0.000
6	A	879	THR	0	0.017	-0.005	4.938	0.359	0.359	0.000	0.000	0.000	0.000
7	A	880	GLN	0	0.009	0.006	7.678	0.157	0.157	0.000	0.000	0.000	0.000
8	A	881	PHE	0	-0.018	-0.006	10.213	0.116	0.116	0.000	0.000	0.000	0.000
9	A	882	VAL	0	0.034	0.008	11.065	0.090	0.090	0.000	0.000	0.000	0.000
10	A	883	ARG	1	0.835	0.899	8.391	0.485	0.485	0.000	0.000	0.000	0.000
11	A	884	ASN	0	-0.017	0.001	13.646	0.052	0.052	0.000	0.000	0.000	0.000
12	A	885	LEU	0	-0.019	0.010	15.856	0.041	0.041	0.000	0.000	0.000	0.000
13	A	886	GLY	0	-0.004	-0.005	17.011	0.034	0.034	0.000	0.000	0.000	0.000
14	A	887	LEU	0	-0.091	-0.060	15.763	0.031	0.031	0.000	0.000	0.000	0.000
15	A	888	GLU	-1	-0.786	-0.891	11.223	-0.218	-0.218	0.000	0.000	0.000	0.000
16	A	889	HIS	0	-0.044	-0.025	12.913	0.015	0.015	0.000	0.000	0.000	0.000
17	A	890	LEU	0	-0.003	-0.002	14.196	0.027	0.027	0.000	0.000	0.000	0.000
18	A	891	MET	0	-0.002	0.010	6.747	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	892	ASP	-1	-0.764	-0.868	9.304	0.162	0.162	0.000	0.000	0.000	0.000
20	A	893	ILE	0	-0.035	-0.010	11.212	0.070	0.070	0.000	0.000	0.000	0.000
21	A	894	PHE	0	-0.001	-0.016	9.148	0.019	0.019	0.000	0.000	0.000	0.000
22	A	895	GLU	-1	-0.912	-0.954	5.157	0.365	0.365	0.000	0.000	0.000	0.000
23	A	896	ARG	1	0.774	0.893	7.556	0.017	0.017	0.000	0.000	0.000	0.000
24	A	897	GLU	-1	-0.919	-0.977	10.760	0.279	0.279	0.000	0.000	0.000	0.000
25	A	898	GLN	0	-0.102	-0.054	5.687	0.241	0.241	0.000	0.000	0.000	0.000
26	A	899	ILE	0	-0.029	0.000	7.953	-0.236	-0.236	0.000	0.000	0.000	0.000
27	A	900	THR	0	0.048	0.016	5.327	-0.122	-0.122	0.000	0.000	0.000	0.000
28	A	901	LEU	0	-0.006	-0.012	7.731	0.280	0.280	0.000	0.000	0.000	0.000
29	A	902	ARG	1	0.937	0.947	10.161	0.885	0.885	0.000	0.000	0.000	0.000
30	A	903	VAL	0	0.015	0.027	10.296	0.094	0.094	0.000	0.000	0.000	0.000
31	A	904	LEU	0	0.003	-0.014	11.945	0.084	0.084	0.000	0.000	0.000	0.000
32	A	905	VAL	0	-0.053	-0.029	13.722	0.056	0.056	0.000	0.000	0.000	0.000
33	A	906	GLU	-1	-0.905	-0.943	16.220	-0.252	-0.252	0.000	0.000	0.000	0.000
34	A	907	MET	0	-0.093	-0.028	14.803	0.032	0.032	0.000	0.000	0.000	0.000
35	A	908	GLY	0	0.073	0.036	18.398	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	909	HIS	0	-0.028	-0.046	21.238	0.013	0.013	0.000	0.000	0.000	0.000
37	A	910	LYS	1	0.758	0.879	22.776	0.059	0.059	0.000	0.000	0.000	0.000
38	A	911	GLU	-1	-0.757	-0.877	18.450	-0.078	-0.078	0.000	0.000	0.000	0.000
39	A	912	LEU	0	0.019	-0.001	16.614	0.015	0.015	0.000	0.000	0.000	0.000
40	A	913	LYS	1	0.913	0.954	19.002	0.029	0.029	0.000	0.000	0.000	0.000
41	A	914	GLU	-1	-0.860	-0.916	20.182	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	915	ILE	0	0.003	0.022	14.257	0.017	0.017	0.000	0.000	0.000	0.000
43	A	916	GLY	0	0.050	0.027	17.050	0.014	0.014	0.000	0.000	0.000	0.000
44	A	917	ILE	0	0.002	0.014	15.464	0.000	0.000	0.000	0.000	0.000	0.000
45	A	918	ASN	0	-0.011	-0.022	19.716	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	919	ALA	0	-0.004	0.010	22.881	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	920	TYR	0	0.018	-0.019	23.481	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	921	GLY	0	0.039	0.008	24.947	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	922	HIS	0	-0.004	0.000	19.789	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	923	ARG	1	0.852	0.921	20.571	0.044	0.044	0.000	0.000	0.000	0.000
51	A	924	GLU	-1	-0.805	-0.862	21.718	-0.121	-0.121	0.000	0.000	0.000	0.000
52	A	925	LYS	1	0.835	0.925	20.030	0.138	0.138	0.000	0.000	0.000	0.000
53	A	926	LEU	0	0.028	0.014	15.591	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	927	ILE	0	0.039	0.024	19.064	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	928	LYS	1	0.897	0.931	21.330	0.108	0.108	0.000	0.000	0.000	0.000
56	A	929	GLY	0	-0.006	0.003	19.346	0.000	0.000	0.000	0.000	0.000	0.000
57	A	930	VAL	0	0.014	0.008	16.971	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	931	GLU	-1	-0.895	-0.950	19.429	-0.171	-0.171	0.000	0.000	0.000	0.000
59	A	932	ARG	1	0.895	0.968	21.982	0.173	0.173	0.000	0.000	0.000	0.000
60	A	933	LEU	0	-0.004	0.012	15.254	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	934	ILE	0	0.033	0.028	19.632	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	935	SER	0	-0.059	-0.046	21.774	0.008	0.008	0.000	0.000	0.000	0.000
63	A	936	GLY	0	-0.022	-0.001	23.292	0.015	0.015	0.000	0.000	0.000	0.000
64	A	937	GLN	0	-0.148	-0.086	17.647	-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)