FMO DATABASE

FMODB ID: YV5Z2

Calculation Name: 4UN2-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UN2

Chain ID: B

ChEMBL ID:

UniProt ID: P48510

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	43
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-199978.904666
FMO2-HF: Nuclear repulsion	182770.184569
FMO2-HF: Total energy	-17208.720097
FMO2-MP2: Total energy	-17259.045955

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(B:327:SER)

Summations of interaction energy for fragment #1(B:327: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.
-22.791	-15.809	0.564	-3.114	-4.431	0.016

Interaction energy analysis for fragmet #1(B:327:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.003

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	B	329	GLU	-1	-0.897	-0.936	2.860	-8.166	-4.801	0.294	-1.564	-2.094	0.008
4	B	330	GLU	-1	-0.907	-0.944	2.932	-6.568	-4.975	0.167	-0.622	-1.138	0.000
5	B	331	ARG	1	0.862	0.931	3.240	-7.914	-6.027	0.104	-0.920	-1.071	0.008
6	B	332	TYR	0	-0.034	-0.028	5.296	0.615	0.752	-0.001	-0.008	-0.128	0.000
7	B	333	GLU	-1	-0.726	-0.837	7.996	-0.666	-0.666	0.000	0.000	0.000	0.000
8	B	334	HIS	0	-0.033	-0.020	9.449	0.070	0.070	0.000	0.000	0.000	0.000
9	B	335	GLN	0	-0.001	-0.018	11.482	-0.057	-0.057	0.000	0.000	0.000	0.000
10	B	336	LEU	0	0.002	-0.007	7.969	0.103	0.103	0.000	0.000	0.000	0.000
11	B	337	ARG	1	0.878	0.938	12.459	0.579	0.579	0.000	0.000	0.000	0.000
12	B	338	GLN	0	-0.017	-0.004	15.027	0.055	0.055	0.000	0.000	0.000	0.000
13	B	339	LEU	0	-0.011	-0.010	14.080	0.023	0.023	0.000	0.000	0.000	0.000
14	B	340	ASN	0	0.029	0.004	13.618	0.052	0.052	0.000	0.000	0.000	0.000
15	B	341	ASP	-1	-0.926	-0.952	17.595	-0.159	-0.159	0.000	0.000	0.000	0.000
16	B	342	MET	0	-0.151	-0.080	20.216	0.017	0.017	0.000	0.000	0.000	0.000
17	B	343	GLY	0	-0.005	0.013	20.912	0.015	0.015	0.000	0.000	0.000	0.000
18	B	344	PHE	0	-0.054	-0.026	18.130	0.024	0.024	0.000	0.000	0.000	0.000
19	B	345	PHE	0	0.043	0.006	16.654	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	346	ASP	-1	-0.906	-0.942	15.541	0.245	0.245	0.000	0.000	0.000	0.000
21	B	347	PHE	0	0.072	0.030	6.034	0.129	0.129	0.000	0.000	0.000	0.000
22	B	348	ASP	-1	-0.846	-0.925	10.192	0.755	0.755	0.000	0.000	0.000	0.000
23	B	349	ARG	1	0.849	0.927	11.633	-0.094	-0.094	0.000	0.000	0.000	0.000
24	B	350	ASN	0	-0.016	-0.029	12.476	0.097	0.097	0.000	0.000	0.000	0.000
25	B	351	VAL	0	0.033	0.021	6.777	0.119	0.119	0.000	0.000	0.000	0.000
26	B	352	ALA	0	-0.065	-0.030	9.817	0.219	0.219	0.000	0.000	0.000	0.000
27	B	353	ALA	0	-0.028	-0.018	11.773	0.032	0.032	0.000	0.000	0.000	0.000
28	B	354	LEU	0	0.046	0.029	10.951	-0.017	-0.017	0.000	0.000	0.000	0.000
29	B	355	ARG	1	0.927	0.970	7.973	-1.515	-1.515	0.000	0.000	0.000	0.000
30	B	356	ARG	1	0.875	0.934	10.532	-0.697	-0.697	0.000	0.000	0.000	0.000
31	B	357	SER	0	-0.022	-0.008	14.153	-0.023	-0.023	0.000	0.000	0.000	0.000
32	B	358	GLY	0	0.001	0.007	12.527	-0.070	-0.070	0.000	0.000	0.000	0.000
33	B	359	GLY	0	-0.033	-0.020	11.846	-0.058	-0.058	0.000	0.000	0.000	0.000
34	B	360	SER	0	0.015	0.022	12.601	-0.156	-0.156	0.000	0.000	0.000	0.000
35	B	361	VAL	0	0.099	0.035	16.076	0.034	0.034	0.000	0.000	0.000	0.000
36	B	362	GLN	0	-0.007	-0.009	17.568	0.005	0.005	0.000	0.000	0.000	0.000
37	B	363	GLY	0	-0.004	-0.002	19.273	-0.007	-0.007	0.000	0.000	0.000	0.000
38	B	364	ALA	0	-0.032	-0.018	16.055	0.020	0.020	0.000	0.000	0.000	0.000
39	B	365	LEU	0	0.016	0.015	18.150	-0.003	-0.003	0.000	0.000	0.000	0.000
40	B	366	ASP	-1	-0.850	-0.926	21.184	0.208	0.208	0.000	0.000	0.000	0.000
41	B	367	SER	0	-0.108	-0.051	19.131	0.007	0.007	0.000	0.000	0.000	0.000
42	B	368	LEU	0	-0.025	-0.010	16.326	0.002	0.002	0.000	0.000	0.000	0.000
43	B	369	LEU	0	-0.053	-0.003	20.465	-0.042	-0.042	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:327:SER)