FMO DATABASE

FMODB ID: 49Q8N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-102065.837143
FMO2-HF: Nuclear repulsion	89405.926709
FMO2-HF: Total energy	-12659.910434
FMO2-MP2: Total energy	-12696.688427

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.
-5.438	-2.418	0.471	-1.38	-2.111	0.002

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 : 0.025 / q_NPA : 0.006

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	-0.724	-0.849	3.676	-0.860	1.154	0.013	-0.922	-1.105	0.003
4	B	29	ALA	0	-0.036	-0.021	2.637	-1.986	-1.334	0.458	-0.314	-0.796	-0.001
5	B	30	VAL	0	0.007	0.005	4.092	-0.463	-0.109	0.000	-0.144	-0.210	0.000
6	B	31	ILE	0	0.017	0.016	6.161	0.025	0.025	0.000	0.000	0.000	0.000
7	B	32	ARG	1	0.847	0.896	7.552	-1.864	-1.864	0.000	0.000	0.000	0.000
8	B	33	ASP	-1	-0.829	-0.902	8.066	-0.426	-0.426	0.000	0.000	0.000	0.000
9	B	34	ILE	0	0.000	0.001	9.844	-0.009	-0.009	0.000	0.000	0.000	0.000
10	B	35	ALA	0	0.026	0.010	11.875	-0.018	-0.018	0.000	0.000	0.000	0.000
11	B	36	ARG	1	0.807	0.901	11.958	0.113	0.113	0.000	0.000	0.000	0.000
12	B	37	HIS	0	-0.015	-0.022	12.109	0.036	0.036	0.000	0.000	0.000	0.000
13	B	38	LEU	0	0.016	0.004	15.930	0.001	0.001	0.000	0.000	0.000	0.000
14	B	39	ALA	0	0.019	0.020	17.306	-0.006	-0.006	0.000	0.000	0.000	0.000
15	B	40	ARG	1	0.925	0.964	16.585	-0.069	-0.069	0.000	0.000	0.000	0.000
16	B	41	ILE	0	-0.011	-0.002	19.351	-0.017	-0.017	0.000	0.000	0.000	0.000
17	B	42	GLY	0	0.056	0.029	21.714	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	43	ASP	-1	-0.841	-0.925	21.984	0.090	0.090	0.000	0.000	0.000	0.000
19	B	44	ARG	1	0.809	0.902	22.488	0.014	0.014	0.000	0.000	0.000	0.000
20	B	45	MET	0	-0.079	-0.027	26.279	-0.008	-0.008	0.000	0.000	0.000	0.000
21	B	46	GLU	-1	-0.911	-0.950	27.221	0.074	0.074	0.000	0.000	0.000	0.000
22	B	47	TYR	0	-0.035	-0.027	25.457	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	48	GLY	0	-0.006	0.015	29.818	-0.006	-0.006	0.000	0.000	0.000	0.000
24	B	49	ILE	0	-0.088	-0.054	26.049	-0.007	-0.007	0.000	0.000	0.000	0.000
25	B	50	ARG	1	0.958	0.985	28.764	0.006	0.006	0.000	0.000	0.000	0.000
26	B	51	PRO	0	0.001	-0.005	28.374	-0.001	-0.001	0.000	0.000	0.000	0.000
27	B	52	GLY	0	0.024	0.002	28.708	0.006	0.006	0.000	0.000	0.000	0.000
28	B	53	LEU	0	-0.034	-0.002	29.216	0.000	0.000	0.000	0.000	0.000	0.000
29	B	54	VAL	0	0.016	-0.006	32.248	0.004	0.004	0.000	0.000	0.000	0.000
30	B	55	ASP	-1	-0.901	-0.943	35.123	-0.069	-0.069	0.000	0.000	0.000	0.000
31	B	56	SER	0	-0.058	-0.029	37.906	0.004	0.004	0.000	0.000	0.000	0.000
32	B	57	LEU	0	-0.034	-0.005	41.313	0.002	0.002	0.000	0.000	0.000	0.000

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