FMO DATABASE

FMODB ID: MNYRZ

Calculation Name: 3L32-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L32

Chain ID: A

ChEMBL ID:

UniProt ID: Q0GBY3

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	44
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-207519.488327
FMO2-HF: Nuclear repulsion	189464.917838
FMO2-HF: Total energy	-18054.570488
FMO2-MP2: Total energy	-18108.034665

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(A:90:ASN)

Summations of interaction energy for fragment #1(A:90:ASN)

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.
-23.073	-19.126	9.781	-5.114	-8.614	0.038

Interaction energy analysis for fragmet #1(A:90:ASN)

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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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	A	92	LEU	0	0.053	0.040	2.956	-4.084	-1.503	0.375	-1.127	-1.830	0.008
4	A	93	PHE	0	0.017	0.005	1.985	-12.126	-11.952	7.183	-2.945	-4.412	0.027
5	A	94	GLN	0	0.006	0.002	3.394	-4.218	-3.202	0.033	-0.449	-0.600	0.002
6	A	95	SER	0	-0.009	-0.016	5.068	-0.387	-0.241	-0.001	-0.008	-0.137	0.000
7	A	96	TYR	0	-0.003	-0.003	6.690	-0.626	-0.626	0.000	0.000	0.000	0.000
8	A	97	LEU	0	-0.003	-0.013	6.017	-0.497	-0.497	0.000	0.000	0.000	0.000
9	A	98	ASP	-1	-0.907	-0.948	9.108	0.221	0.221	0.000	0.000	0.000	0.000
10	A	99	ASN	0	-0.091	-0.042	11.167	-0.201	-0.201	0.000	0.000	0.000	0.000
11	A	100	VAL	0	0.081	0.042	12.018	-0.145	-0.145	0.000	0.000	0.000	0.000
12	A	101	GLY	0	-0.005	-0.013	13.235	-0.093	-0.093	0.000	0.000	0.000	0.000
13	A	102	VAL	0	-0.024	-0.017	15.137	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	103	GLN	0	-0.070	-0.058	15.389	0.029	0.029	0.000	0.000	0.000	0.000
15	A	104	ILE	0	0.013	0.004	16.095	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	105	VAL	0	-0.013	-0.001	19.236	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	106	ARG	1	0.922	0.949	21.352	-0.295	-0.295	0.000	0.000	0.000	0.000
18	A	107	GLN	0	0.039	0.020	22.541	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	108	MET	0	-0.013	0.008	22.753	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	109	ARG	1	0.897	0.960	24.228	-0.092	-0.092	0.000	0.000	0.000	0.000
21	A	110	SER	0	-0.077	-0.050	27.472	0.002	0.002	0.000	0.000	0.000	0.000
22	A	111	GLY	0	0.002	0.002	29.094	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	112	GLU	-1	-0.882	-0.925	26.770	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	113	ARG	1	0.952	0.970	27.577	0.115	0.115	0.000	0.000	0.000	0.000
25	A	114	PHE	0	0.064	0.012	18.845	0.004	0.004	0.000	0.000	0.000	0.000
26	A	115	LEU	0	0.024	-0.001	22.546	0.000	0.000	0.000	0.000	0.000	0.000
27	A	116	LYS	1	0.936	0.996	23.706	0.020	0.020	0.000	0.000	0.000	0.000
28	A	117	ILE	0	0.017	0.013	20.535	0.003	0.003	0.000	0.000	0.000	0.000
29	A	118	TRP	0	-0.011	-0.003	14.114	0.028	0.028	0.000	0.000	0.000	0.000
30	A	119	SER	0	-0.061	-0.027	19.163	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	120	GLN	0	0.050	0.012	20.601	0.002	0.002	0.000	0.000	0.000	0.000
32	A	121	THR	0	0.023	0.006	16.097	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	122	VAL	0	-0.008	-0.008	15.538	0.004	0.004	0.000	0.000	0.000	0.000
34	A	123	GLU	-1	-0.882	-0.939	15.475	-0.233	-0.233	0.000	0.000	0.000	0.000
35	A	124	GLU	-1	-0.883	-0.911	13.636	0.302	0.302	0.000	0.000	0.000	0.000
36	A	125	ILE	0	-0.024	-0.009	9.949	0.082	0.082	0.000	0.000	0.000	0.000
37	A	126	VAL	0	0.013	0.005	10.801	-0.135	-0.135	0.000	0.000	0.000	0.000
38	A	127	SER	0	0.005	-0.002	12.258	-0.099	-0.099	0.000	0.000	0.000	0.000
39	A	128	TYR	0	0.008	0.014	4.275	1.265	1.409	0.000	-0.018	-0.125	0.000
40	A	129	VAL	0	-0.009	-0.025	7.298	-0.086	-0.086	0.000	0.000	0.000	0.000
41	A	130	THR	0	-0.053	-0.019	8.571	-0.242	-0.242	0.000	0.000	0.000	0.000
42	A	131	VAL	0	-0.066	-0.021	9.412	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	132	ASN	0	-0.102	-0.064	4.856	0.669	0.669	0.000	0.000	0.000	0.000
44	A	133	PHE	0	-0.029	0.011	2.421	-2.036	-2.150	2.191	-0.567	-1.510	0.001

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Interactive mode: IFIE and PIEDA for fragment #1(A:90:ASN)