FMO DATABASE

FMODB ID: K9G13

Calculation Name: 2WZR-4-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WZR

Chain ID: 4

ChEMBL ID:

UniProt ID: Q6PMU1

Base Structure: X-ray

Registration Date: 2023-06-22

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	46
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-140055.461954
FMO2-HF: Nuclear repulsion	122111.696893
FMO2-HF: Total energy	-17943.76506
FMO2-MP2: Total energy	-17994.826412

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(4:15:SER)

Summations of interaction energy for fragment #1(4:15:SER)

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.
-0.638	1.733	-0.026	-1.207	-1.136	0.006

Interaction energy analysis for fragmet #1(4:15:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.010

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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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	4	17	ASN	0	-0.019	-0.015	3.797	-0.965	1.266	-0.024	-1.170	-1.036	0.006
4	4	18	THR	0	0.002	0.000	3.962	1.143	1.272	-0.001	-0.023	-0.104	0.000
5	4	19	GLY	0	0.023	0.003	4.363	-1.684	-1.673	-0.001	-0.014	0.004	0.000
6	4	20	SER	0	-0.018	0.002	6.720	0.549	0.549	0.000	0.000	0.000	0.000
7	4	21	ILE	0	-0.009	-0.013	9.110	0.037	0.037	0.000	0.000	0.000	0.000
8	4	22	ILE	0	-0.025	0.002	10.662	0.126	0.126	0.000	0.000	0.000	0.000
9	4	23	ASN	0	0.023	-0.002	10.056	0.050	0.050	0.000	0.000	0.000	0.000
10	4	24	ASN	0	-0.035	-0.037	9.120	-0.004	-0.004	0.000	0.000	0.000	0.000
11	4	25	TYR	0	0.002	0.018	11.557	0.154	0.154	0.000	0.000	0.000	0.000
12	4	26	TYR	0	0.022	0.023	14.215	0.137	0.137	0.000	0.000	0.000	0.000
13	4	27	MET	0	0.001	-0.008	13.683	-0.042	-0.042	0.000	0.000	0.000	0.000
14	4	28	GLN	0	0.074	0.021	10.296	0.006	0.006	0.000	0.000	0.000	0.000
15	4	29	GLN	0	0.025	0.001	12.742	-0.074	-0.074	0.000	0.000	0.000	0.000
16	4	30	TYR	0	-0.046	-0.011	15.172	0.035	0.035	0.000	0.000	0.000	0.000
17	4	31	GLN	0	-0.045	0.003	10.006	-0.086	-0.086	0.000	0.000	0.000	0.000
18	4	32	ASN	0	-0.025	-0.020	8.635	-0.208	-0.208	0.000	0.000	0.000	0.000
19	4	33	SER	0	0.046	0.034	11.971	0.065	0.065	0.000	0.000	0.000	0.000
20	4	34	MET	0	-0.032	-0.019	12.079	-0.022	-0.022	0.000	0.000	0.000	0.000
21	4	35	ASP	-1	-0.891	-0.933	10.352	0.383	0.383	0.000	0.000	0.000	0.000
22	4	36	THR	0	-0.063	-0.040	13.764	0.013	0.013	0.000	0.000	0.000	0.000
23	4	37	GLN	0	-0.018	-0.017	13.967	0.035	0.035	0.000	0.000	0.000	0.000
24	4	38	LEU	0	0.011	0.007	18.269	-0.056	-0.056	0.000	0.000	0.000	0.000
25	4	39	GLY	0	-0.014	0.004	21.457	0.046	0.046	0.000	0.000	0.000	0.000
26	4	65	ASN	0	-0.019	-0.032	12.764	-0.062	-0.062	0.000	0.000	0.000	0.000
27	4	66	ASP	-1	-0.795	-0.891	11.608	0.997	0.997	0.000	0.000	0.000	0.000
28	4	67	TRP	0	-0.024	-0.023	13.612	-0.033	-0.033	0.000	0.000	0.000	0.000
29	4	68	PHE	0	0.092	0.021	15.256	-0.049	-0.049	0.000	0.000	0.000	0.000
30	4	69	SER	0	0.007	0.046	13.446	-0.100	-0.100	0.000	0.000	0.000	0.000
31	4	70	LYS	1	0.915	0.951	15.558	-0.785	-0.785	0.000	0.000	0.000	0.000
32	4	71	LEU	0	-0.024	-0.009	18.546	-0.049	-0.049	0.000	0.000	0.000	0.000
33	4	72	ALA	0	-0.002	0.010	18.078	-0.044	-0.044	0.000	0.000	0.000	0.000
34	4	73	GLN	0	-0.017	-0.021	17.169	-0.063	-0.063	0.000	0.000	0.000	0.000
35	4	74	SER	0	-0.106	-0.057	20.688	-0.033	-0.033	0.000	0.000	0.000	0.000
36	4	75	ALA	0	-0.011	0.013	23.568	-0.033	-0.033	0.000	0.000	0.000	0.000
37	4	76	PHE	0	-0.004	-0.001	25.563	0.006	0.006	0.000	0.000	0.000	0.000
38	4	77	SER	0	0.003	-0.009	27.010	-0.012	-0.012	0.000	0.000	0.000	0.000
39	4	78	GLY	0	-0.011	0.008	29.225	-0.006	-0.006	0.000	0.000	0.000	0.000
40	4	79	LEU	0	0.007	-0.009	32.721	-0.008	-0.008	0.000	0.000	0.000	0.000
41	4	80	VAL	0	-0.007	0.003	36.065	0.003	0.003	0.000	0.000	0.000	0.000
42	4	81	GLY	0	0.002	0.003	38.398	-0.008	-0.008	0.000	0.000	0.000	0.000
43	4	82	ALA	0	-0.021	-0.010	41.183	0.006	0.006	0.000	0.000	0.000	0.000
44	4	83	LEU	0	0.027	0.011	39.300	-0.003	-0.003	0.000	0.000	0.000	0.000
45	4	84	LEU	0	-0.021	-0.016	42.898	-0.001	-0.001	0.000	0.000	0.000	0.000
46	4	85	ALA	0	0.007	0.014	43.581	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(4:15:SER)