FMO DATABASE

FMODB ID: K9KM3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-101950.659232
FMO2-HF: Nuclear repulsion	89290.881575
FMO2-HF: Total energy	-12659.777657
FMO2-MP2: Total energy	-12696.567352

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.
-6.197	-3.449	3.166	-2.77	-3.144	-0.001

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 : 0.026 / q_NPA : 0.004

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	B	28	GLU	-1	-0.745	-0.864	3.434	-1.848	0.334	0.036	-0.980	-1.237	0.004
4	B	29	ALA	0	-0.029	-0.021	2.223	-2.011	-2.292	3.120	-1.371	-1.468	-0.006
5	B	30	VAL	0	0.003	-0.004	3.631	-0.745	0.102	0.010	-0.419	-0.439	0.001
6	B	31	ILE	0	0.017	0.013	5.726	0.060	0.060	0.000	0.000	0.000	0.000
7	B	32	ARG	1	0.861	0.904	6.861	-1.573	-1.573	0.000	0.000	0.000	0.000
8	B	33	ASP	-1	-0.874	-0.930	7.646	-0.623	-0.623	0.000	0.000	0.000	0.000
9	B	34	ILE	0	0.008	0.003	9.389	0.029	0.029	0.000	0.000	0.000	0.000
10	B	35	ALA	0	0.017	0.005	11.272	0.003	0.003	0.000	0.000	0.000	0.000
11	B	36	ARG	1	0.843	0.929	11.842	0.273	0.273	0.000	0.000	0.000	0.000
12	B	37	HIS	0	-0.019	-0.020	11.865	0.078	0.078	0.000	0.000	0.000	0.000
13	B	38	LEU	0	0.010	0.002	15.526	0.011	0.011	0.000	0.000	0.000	0.000
14	B	39	ALA	0	0.010	0.021	16.736	0.004	0.004	0.000	0.000	0.000	0.000
15	B	40	ARG	1	0.962	0.980	16.198	0.051	0.051	0.000	0.000	0.000	0.000
16	B	41	ILE	0	-0.032	-0.017	19.069	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	42	GLY	0	0.044	0.023	21.216	0.001	0.001	0.000	0.000	0.000	0.000
18	B	43	ASP	-1	-0.864	-0.936	21.558	0.039	0.039	0.000	0.000	0.000	0.000
19	B	44	ARG	1	0.852	0.907	22.213	0.081	0.081	0.000	0.000	0.000	0.000
20	B	45	MET	0	-0.073	-0.023	25.737	-0.004	-0.004	0.000	0.000	0.000	0.000
21	B	46	GLU	-1	-0.915	-0.952	26.714	0.042	0.042	0.000	0.000	0.000	0.000
22	B	47	TYR	0	-0.043	-0.006	25.383	0.002	0.002	0.000	0.000	0.000	0.000
23	B	48	GLY	0	0.014	0.010	29.861	-0.005	-0.005	0.000	0.000	0.000	0.000
24	B	49	ILE	0	-0.096	-0.050	25.490	-0.008	-0.008	0.000	0.000	0.000	0.000
25	B	50	ARG	1	0.961	0.990	28.987	0.035	0.035	0.000	0.000	0.000	0.000
26	B	51	PRO	0	-0.005	-0.012	28.470	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	52	GLY	0	0.014	0.002	28.481	0.006	0.006	0.000	0.000	0.000	0.000
28	B	53	LEU	0	-0.030	-0.015	28.839	0.004	0.004	0.000	0.000	0.000	0.000
29	B	54	VAL	0	0.008	0.004	31.970	0.003	0.003	0.000	0.000	0.000	0.000
30	B	55	ASP	-1	-0.909	-0.943	35.086	-0.100	-0.100	0.000	0.000	0.000	0.000
31	B	56	SER	0	-0.061	-0.035	37.651	0.006	0.006	0.000	0.000	0.000	0.000
32	B	57	LEU	0	-0.005	0.005	41.316	0.001	0.001	0.000	0.000	0.000	0.000

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