FMO DATABASE

FMODB ID: Z664N

Calculation Name: 5F5U-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5F5U

Chain ID: E

ChEMBL ID:

UniProt ID: G0S6R0

Base Structure: X-ray

Registration Date: 2023-06-21

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	38
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-157430.472007
FMO2-HF: Nuclear repulsion	141092.788007
FMO2-HF: Total energy	-16337.684
FMO2-MP2: Total energy	-16386.543493

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(E:221:VAL)

Summations of interaction energy for fragment #1(E:221:VAL)

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.
-8.211	-2.005	1.496	-2.987	-4.715	-0.02

Interaction energy analysis for fragmet #1(E:221:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.009

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	E	223	PRO	0	0.060	0.025	3.142	-2.629	-0.877	0.058	-0.663	-1.146	0.001
4	E	224	GLU	-1	-0.937	-0.972	2.521	-7.763	-4.102	1.424	-2.088	-2.998	-0.021
5	E	225	ALA	0	-0.003	0.005	3.408	0.264	0.887	0.015	-0.226	-0.412	0.000
6	E	226	GLU	-1	-0.924	-0.964	4.841	0.375	0.545	-0.001	-0.010	-0.159	0.000
7	E	227	TYR	0	0.040	0.016	7.420	0.171	0.171	0.000	0.000	0.000	0.000
8	E	228	ALA	0	-0.017	-0.010	6.803	0.147	0.147	0.000	0.000	0.000	0.000
9	E	229	ALA	0	0.054	0.022	8.511	0.135	0.135	0.000	0.000	0.000	0.000
10	E	230	TRP	0	-0.065	-0.015	10.557	0.077	0.077	0.000	0.000	0.000	0.000
11	E	231	LYS	1	0.955	0.975	10.514	0.486	0.486	0.000	0.000	0.000	0.000
12	E	232	LEU	0	-0.019	0.004	12.480	0.042	0.042	0.000	0.000	0.000	0.000
13	E	233	ARG	1	0.863	0.900	12.295	0.197	0.197	0.000	0.000	0.000	0.000
14	E	234	GLU	-1	-0.797	-0.876	16.246	-0.082	-0.082	0.000	0.000	0.000	0.000
15	E	235	LEU	0	0.002	0.000	16.785	0.015	0.015	0.000	0.000	0.000	0.000
16	E	236	ARG	1	0.941	0.964	16.201	0.178	0.178	0.000	0.000	0.000	0.000
17	E	237	ARG	1	0.839	0.910	17.801	0.112	0.112	0.000	0.000	0.000	0.000
18	E	238	LEU	0	0.039	0.018	20.733	0.009	0.009	0.000	0.000	0.000	0.000
19	E	239	ARG	1	0.820	0.906	22.548	0.099	0.099	0.000	0.000	0.000	0.000
20	E	240	ARG	1	0.867	0.921	24.180	0.066	0.066	0.000	0.000	0.000	0.000
21	E	241	GLU	-1	-0.856	-0.913	26.156	-0.050	-0.050	0.000	0.000	0.000	0.000
22	E	242	ARG	1	0.749	0.852	27.513	0.066	0.066	0.000	0.000	0.000	0.000
23	E	243	ASP	-1	-0.778	-0.882	27.638	-0.079	-0.079	0.000	0.000	0.000	0.000
24	E	244	ALA	0	0.005	-0.003	29.962	0.005	0.005	0.000	0.000	0.000	0.000
25	E	245	ILE	0	-0.080	-0.032	31.720	0.005	0.005	0.000	0.000	0.000	0.000
26	E	246	GLU	-1	-0.830	-0.915	31.399	-0.067	-0.067	0.000	0.000	0.000	0.000
27	E	247	ALA	0	-0.050	-0.018	33.932	0.002	0.002	0.000	0.000	0.000	0.000
28	E	248	ARG	1	0.972	0.984	34.383	0.042	0.042	0.000	0.000	0.000	0.000
29	E	249	GLU	-1	-0.821	-0.890	36.394	-0.048	-0.048	0.000	0.000	0.000	0.000
30	E	250	ARG	1	0.843	0.905	36.216	0.045	0.045	0.000	0.000	0.000	0.000
31	E	251	GLU	-1	-0.871	-0.935	38.527	-0.037	-0.037	0.000	0.000	0.000	0.000
32	E	252	LEU	0	-0.018	0.009	41.636	0.002	0.002	0.000	0.000	0.000	0.000
33	E	253	ALA	0	0.056	0.029	42.609	0.001	0.001	0.000	0.000	0.000	0.000
34	E	254	GLU	-1	-0.808	-0.873	43.270	-0.029	-0.029	0.000	0.000	0.000	0.000
35	E	255	LEU	0	-0.029	-0.027	45.253	0.002	0.002	0.000	0.000	0.000	0.000
36	E	256	GLU	-1	-0.922	-0.969	47.384	-0.028	-0.028	0.000	0.000	0.000	0.000
37	E	257	ARG	1	0.788	0.902	46.758	0.030	0.030	0.000	0.000	0.000	0.000
38	E	258	ARG	1	0.779	0.881	46.747	0.028	0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:221:VAL)