FMO DATABASE

FMODB ID: QYKJY

Calculation Name: 5UA4-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UA4

Chain ID: B

ChEMBL ID:

UniProt ID: P42485

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	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	32
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-101937.5177
FMO2-HF: Nuclear repulsion	89277.909338
FMO2-HF: Total energy	-12659.608362
FMO2-MP2: Total energy	-12696.409482

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:26:SER)

Summations of interaction energy for fragment #1(B:26: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.
-0.717	1.574	3.741	-2.768	-3.263	-0.006

Interaction energy analysis for fragmet #1(B:26:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.001

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	28	GLU	-1	-0.842	-0.926	2.936	-4.425	-2.298	0.047	-0.905	-1.269	0.000
4	B	29	ALA	0	-0.047	-0.029	2.256	0.747	0.128	3.685	-1.511	-1.555	-0.006
5	B	30	VAL	0	0.012	0.001	3.709	0.357	1.140	0.009	-0.352	-0.439	0.000
6	B	31	ILE	0	0.031	0.021	5.722	0.386	0.386	0.000	0.000	0.000	0.000
7	B	32	ARG	1	0.944	0.960	6.813	1.495	1.495	0.000	0.000	0.000	0.000
8	B	33	ASP	-1	-0.937	-0.963	7.649	-0.397	-0.397	0.000	0.000	0.000	0.000
9	B	34	ILE	0	0.016	0.009	9.387	0.160	0.160	0.000	0.000	0.000	0.000
10	B	35	ALA	0	0.016	0.002	11.283	0.076	0.076	0.000	0.000	0.000	0.000
11	B	36	ARG	1	0.874	0.948	11.920	0.456	0.456	0.000	0.000	0.000	0.000
12	B	37	HIS	0	0.031	0.003	12.763	0.048	0.048	0.000	0.000	0.000	0.000
13	B	38	LEU	0	0.007	0.001	15.500	0.036	0.036	0.000	0.000	0.000	0.000
14	B	39	ALA	0	0.018	0.027	16.742	0.023	0.023	0.000	0.000	0.000	0.000
15	B	40	ARG	1	0.935	0.971	15.973	0.354	0.354	0.000	0.000	0.000	0.000
16	B	41	ILE	0	-0.028	-0.015	19.295	0.018	0.018	0.000	0.000	0.000	0.000
17	B	42	GLY	0	0.033	0.020	21.219	0.017	0.017	0.000	0.000	0.000	0.000
18	B	43	ASP	-1	-0.863	-0.937	21.669	-0.182	-0.182	0.000	0.000	0.000	0.000
19	B	44	ARG	1	0.828	0.902	21.612	0.168	0.168	0.000	0.000	0.000	0.000
20	B	45	MET	0	-0.064	-0.023	25.738	0.011	0.011	0.000	0.000	0.000	0.000
21	B	46	GLU	-1	-0.932	-0.962	26.699	-0.084	-0.084	0.000	0.000	0.000	0.000
22	B	47	TYR	0	-0.009	0.018	25.680	0.000	0.000	0.000	0.000	0.000	0.000
23	B	48	GLY	0	0.011	0.005	29.865	0.004	0.004	0.000	0.000	0.000	0.000
24	B	49	ILE	0	-0.086	-0.050	25.574	0.002	0.002	0.000	0.000	0.000	0.000
25	B	50	ARG	1	0.953	0.985	28.981	0.069	0.069	0.000	0.000	0.000	0.000
26	B	51	PRO	0	0.002	-0.009	28.455	-0.010	-0.010	0.000	0.000	0.000	0.000
27	B	52	GLY	0	0.011	0.002	28.463	0.001	0.001	0.000	0.000	0.000	0.000
28	B	53	LEU	0	-0.031	-0.018	28.347	0.002	0.002	0.000	0.000	0.000	0.000
29	B	54	VAL	0	0.005	0.006	31.953	0.004	0.004	0.000	0.000	0.000	0.000
30	B	55	ASP	-1	-0.901	-0.939	35.391	-0.056	-0.056	0.000	0.000	0.000	0.000
31	B	56	SER	0	-0.059	-0.037	37.536	0.003	0.003	0.000	0.000	0.000	0.000
32	B	57	LEU	0	-0.010	0.003	41.231	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:26:SER)