FMO DATABASE

FMODB ID: 5J1JZ

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	OptH
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	-200215.837788
FMO2-HF: Nuclear repulsion	183007.376831
FMO2-HF: Total energy	-17208.460957
FMO2-MP2: Total energy	-17258.83186

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.
-22.424	-15.447	1.262	-3.28	-4.958	0.02

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 : 0.016 / q_NPA : -0.008

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	-0.890	-0.929	2.984	-5.041	-2.042	0.307	-1.389	-1.916	0.005
4	B	330	GLU	-1	-0.910	-0.941	2.440	-8.032	-5.784	0.925	-1.144	-2.029	0.011
5	B	331	ARG	1	0.861	0.929	3.566	-8.330	-6.763	0.031	-0.734	-0.864	0.004
6	B	332	TYR	0	-0.035	-0.030	5.265	-0.097	0.066	-0.001	-0.013	-0.149	0.000
7	B	333	GLU	-1	-0.733	-0.838	7.647	-0.256	-0.256	0.000	0.000	0.000	0.000
8	B	334	HIS	0	-0.044	-0.029	8.964	-0.091	-0.091	0.000	0.000	0.000	0.000
9	B	335	GLN	0	0.009	-0.015	11.232	-0.042	-0.042	0.000	0.000	0.000	0.000
10	B	336	LEU	0	0.003	-0.006	7.831	-0.001	-0.001	0.000	0.000	0.000	0.000
11	B	337	ARG	1	0.891	0.947	12.063	0.108	0.108	0.000	0.000	0.000	0.000
12	B	338	GLN	0	-0.016	-0.006	14.538	0.027	0.027	0.000	0.000	0.000	0.000
13	B	339	LEU	0	-0.002	-0.011	13.805	-0.008	-0.008	0.000	0.000	0.000	0.000
14	B	340	ASN	0	0.027	0.005	13.786	0.018	0.018	0.000	0.000	0.000	0.000
15	B	341	ASP	-1	-0.933	-0.955	17.394	-0.015	-0.015	0.000	0.000	0.000	0.000
16	B	342	MET	0	-0.154	-0.074	19.861	0.005	0.005	0.000	0.000	0.000	0.000
17	B	343	GLY	0	-0.007	0.007	20.704	0.002	0.002	0.000	0.000	0.000	0.000
18	B	344	PHE	0	-0.057	-0.027	18.093	0.006	0.006	0.000	0.000	0.000	0.000
19	B	345	PHE	0	0.053	0.011	16.776	0.013	0.013	0.000	0.000	0.000	0.000
20	B	346	ASP	-1	-0.916	-0.949	15.863	0.159	0.159	0.000	0.000	0.000	0.000
21	B	347	PHE	0	0.081	0.031	6.559	0.081	0.081	0.000	0.000	0.000	0.000
22	B	348	ASP	-1	-0.836	-0.914	10.968	0.371	0.371	0.000	0.000	0.000	0.000
23	B	349	ARG	1	0.848	0.921	12.218	-0.104	-0.104	0.000	0.000	0.000	0.000
24	B	350	ASN	0	-0.007	-0.020	12.475	0.070	0.070	0.000	0.000	0.000	0.000
25	B	351	VAL	0	0.018	0.014	7.092	0.130	0.130	0.000	0.000	0.000	0.000
26	B	352	ALA	0	-0.074	-0.034	9.999	0.176	0.176	0.000	0.000	0.000	0.000
27	B	353	ALA	0	-0.012	-0.011	11.749	0.044	0.044	0.000	0.000	0.000	0.000
28	B	354	LEU	0	0.043	0.027	10.918	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	355	ARG	1	0.924	0.976	8.138	-1.026	-1.026	0.000	0.000	0.000	0.000
30	B	356	ARG	1	0.870	0.921	10.501	-0.534	-0.534	0.000	0.000	0.000	0.000
31	B	357	SER	0	-0.018	0.000	14.123	-0.012	-0.012	0.000	0.000	0.000	0.000
32	B	358	GLY	0	0.005	0.007	12.495	-0.048	-0.048	0.000	0.000	0.000	0.000
33	B	359	GLY	0	-0.033	-0.024	11.851	-0.015	-0.015	0.000	0.000	0.000	0.000
34	B	360	SER	0	0.022	0.030	12.564	-0.116	-0.116	0.000	0.000	0.000	0.000
35	B	361	VAL	0	0.098	0.033	15.805	0.010	0.010	0.000	0.000	0.000	0.000
36	B	362	GLN	0	-0.015	-0.010	17.568	-0.004	-0.004	0.000	0.000	0.000	0.000
37	B	363	GLY	0	-0.005	-0.006	19.274	-0.018	-0.018	0.000	0.000	0.000	0.000
38	B	364	ALA	0	-0.027	-0.018	16.077	0.003	0.003	0.000	0.000	0.000	0.000
39	B	365	LEU	0	0.012	0.013	18.150	-0.017	-0.017	0.000	0.000	0.000	0.000
40	B	366	ASP	-1	-0.857	-0.932	21.176	0.206	0.206	0.000	0.000	0.000	0.000
41	B	367	SER	0	-0.143	-0.057	19.109	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	368	LEU	0	-0.020	-0.018	16.560	-0.008	-0.008	0.000	0.000	0.000	0.000
43	B	369	LEU	0	-0.024	0.013	20.673	-0.034	-0.034	0.000	0.000	0.000	0.000

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