FMO DATABASE

FMODB ID: K9RV3

Calculation Name: 5WWO-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WWO

Chain ID: C

ChEMBL ID:

UniProt ID: P38333

Base Structure: X-ray

Registration Date: 2023-06-21

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	46
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-187808.714976
FMO2-HF: Nuclear repulsion	167371.485564
FMO2-HF: Total energy	-20437.229412
FMO2-MP2: Total energy	-20495.181588

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(C:360:GLN)

Summations of interaction energy for fragment #1(C:360:GLN)

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.
-52.147	-53.088	27.637	-13.246	-13.449	-0.108

Interaction energy analysis for fragmet #1(C:360:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.037

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	C	362	ASP	-1	-0.821	-0.898	1.786	-53.086	-55.460	24.767	-11.523	-10.870	-0.107
4	C	363	GLN	0	-0.051	-0.024	2.060	2.015	3.040	2.864	-1.638	-2.251	-0.001
5	C	364	ILE	0	-0.010	0.001	3.671	1.951	2.359	0.006	-0.085	-0.328	0.000
6	C	365	ILE	0	-0.048	-0.014	6.045	0.832	0.832	0.000	0.000	0.000	0.000
7	C	366	ASN	0	0.010	0.011	8.270	0.333	0.333	0.000	0.000	0.000	0.000
8	C	367	GLY	0	0.104	0.061	9.160	0.289	0.289	0.000	0.000	0.000	0.000
9	C	368	TYR	0	-0.138	-0.078	10.553	0.462	0.462	0.000	0.000	0.000	0.000
10	C	369	GLU	-1	-0.978	-1.006	11.660	-1.401	-1.401	0.000	0.000	0.000	0.000
11	C	370	ASN	0	-0.013	-0.009	13.090	0.209	0.209	0.000	0.000	0.000	0.000
12	C	371	TYR	0	-0.101	-0.065	15.305	0.065	0.065	0.000	0.000	0.000	0.000
13	C	372	GLU	-1	-0.906	-0.925	16.081	-0.239	-0.239	0.000	0.000	0.000	0.000
14	C	373	GLU	-1	-0.900	-0.941	17.925	-0.739	-0.739	0.000	0.000	0.000	0.000
15	C	374	GLU	-1	-0.875	-0.958	12.215	-1.244	-1.244	0.000	0.000	0.000	0.000
16	C	375	LEU	0	-0.043	-0.013	16.847	0.053	0.053	0.000	0.000	0.000	0.000
17	C	376	GLU	-1	-0.953	-0.981	19.546	-0.339	-0.339	0.000	0.000	0.000	0.000
18	C	377	GLU	-1	-0.984	-0.990	17.450	-0.712	-0.712	0.000	0.000	0.000	0.000
19	C	378	ASP	-1	-0.938	-0.960	18.439	-0.265	-0.265	0.000	0.000	0.000	0.000
20	C	379	GLU	-1	-0.970	-0.992	20.276	-0.153	-0.153	0.000	0.000	0.000	0.000
21	C	380	GLU	-1	-0.969	-0.988	23.865	-0.258	-0.258	0.000	0.000	0.000	0.000
22	C	381	GLN	0	-0.125	-0.057	21.098	0.003	0.003	0.000	0.000	0.000	0.000
23	C	382	ASN	0	-0.098	-0.059	20.403	0.033	0.033	0.000	0.000	0.000	0.000
24	C	383	TYR	0	-0.003	0.018	24.660	0.038	0.038	0.000	0.000	0.000	0.000
25	C	384	GLN	0	-0.073	-0.048	27.709	0.008	0.008	0.000	0.000	0.000	0.000
26	C	385	PRO	0	-0.038	-0.006	30.932	0.007	0.007	0.000	0.000	0.000	0.000
27	C	386	PHE	0	-0.006	-0.014	34.108	0.003	0.003	0.000	0.000	0.000	0.000
28	C	387	ASP	-1	-0.826	-0.900	35.723	-0.063	-0.063	0.000	0.000	0.000	0.000
29	C	388	MET	0	-0.024	-0.006	36.872	0.003	0.003	0.000	0.000	0.000	0.000
30	C	389	SER	0	-0.125	-0.082	39.072	0.005	0.005	0.000	0.000	0.000	0.000
31	C	390	ALA	0	-0.021	-0.011	33.836	0.000	0.000	0.000	0.000	0.000	0.000
32	C	391	GLU	-1	-0.893	-0.936	33.289	-0.019	-0.019	0.000	0.000	0.000	0.000
33	C	392	ARG	1	0.796	0.892	33.444	-0.029	-0.029	0.000	0.000	0.000	0.000
34	C	393	SER	0	0.045	0.003	35.596	0.002	0.002	0.000	0.000	0.000	0.000
35	C	394	ASP	-1	-0.884	-0.926	38.041	0.027	0.027	0.000	0.000	0.000	0.000
36	C	395	PHE	0	-0.006	-0.013	37.531	0.004	0.004	0.000	0.000	0.000	0.000
37	C	396	GLU	-1	-0.868	-0.952	39.789	-0.013	-0.013	0.000	0.000	0.000	0.000
38	C	397	SER	0	-0.032	-0.014	43.180	0.001	0.001	0.000	0.000	0.000	0.000
39	C	398	MET	0	-0.051	-0.029	38.419	0.003	0.003	0.000	0.000	0.000	0.000
40	C	399	LEU	0	-0.052	-0.006	41.194	0.003	0.003	0.000	0.000	0.000	0.000
41	C	400	ASP	-1	-0.885	-0.941	44.318	0.006	0.006	0.000	0.000	0.000	0.000
42	C	401	ASP	-1	-0.927	-0.970	45.660	0.030	0.030	0.000	0.000	0.000	0.000
43	C	402	PHE	0	-0.088	-0.032	44.502	0.004	0.004	0.000	0.000	0.000	0.000
44	C	403	LEU	0	-0.035	-0.022	46.648	0.001	0.001	0.000	0.000	0.000	0.000
45	C	404	ASP	-1	-0.919	-0.947	49.335	0.017	0.017	0.000	0.000	0.000	0.000
46	C	405	ASN	0	-0.202	-0.095	49.975	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:360:GLN)