FMO DATABASE

FMODB ID: 767YK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-207321.342845
FMO2-HF: Nuclear repulsion	189266.402852
FMO2-HF: Total energy	-18054.939993
FMO2-MP2: Total energy	-18108.311359

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.
-24.472	-19.263	9.166	-5.612	-8.763	0.039

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 : 0.059 / q_NPA : 0.041

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	0.045	0.043	2.797	-4.440	-0.926	0.668	-1.782	-2.400	0.012
4	A	93	PHE	0	0.031	0.006	1.960	-11.925	-11.959	6.673	-2.689	-3.951	0.023
5	A	94	GLN	0	-0.051	-0.034	3.563	-4.712	-3.618	0.024	-0.527	-0.591	0.003
6	A	95	SER	0	0.006	-0.009	5.305	-0.510	-0.367	-0.001	-0.007	-0.135	0.000
7	A	96	TYR	0	-0.036	-0.026	6.657	-0.640	-0.640	0.000	0.000	0.000	0.000
8	A	97	LEU	0	-0.008	-0.017	6.232	-0.481	-0.481	0.000	0.000	0.000	0.000
9	A	98	ASP	-1	-0.866	-0.925	9.131	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	99	ASN	0	-0.064	-0.022	11.289	-0.161	-0.161	0.000	0.000	0.000	0.000
11	A	100	VAL	0	0.058	0.021	12.170	-0.127	-0.127	0.000	0.000	0.000	0.000
12	A	101	GLY	0	0.000	-0.003	13.446	-0.079	-0.079	0.000	0.000	0.000	0.000
13	A	102	VAL	0	-0.014	-0.005	15.351	-0.043	-0.043	0.000	0.000	0.000	0.000
14	A	103	GLN	0	-0.079	-0.062	15.355	0.026	0.026	0.000	0.000	0.000	0.000
15	A	104	ILE	0	0.014	0.007	16.223	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	105	VAL	0	-0.006	-0.003	19.505	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	106	ARG	1	0.922	0.960	21.527	-0.226	-0.226	0.000	0.000	0.000	0.000
18	A	107	GLN	0	0.031	0.009	22.644	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	108	MET	0	-0.019	0.009	22.851	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	109	ARG	1	0.919	0.967	24.523	-0.070	-0.070	0.000	0.000	0.000	0.000
21	A	110	SER	0	-0.075	-0.046	27.665	0.000	0.000	0.000	0.000	0.000	0.000
22	A	111	GLY	0	-0.003	-0.002	29.291	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	112	GLU	-1	-0.867	-0.912	27.022	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	113	ARG	1	0.961	0.965	27.754	0.053	0.053	0.000	0.000	0.000	0.000
25	A	114	PHE	0	0.066	0.013	19.153	0.002	0.002	0.000	0.000	0.000	0.000
26	A	115	LEU	0	0.013	-0.004	22.956	0.001	0.001	0.000	0.000	0.000	0.000
27	A	116	LYS	1	0.897	0.967	23.824	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	117	ILE	0	0.008	0.011	20.718	0.003	0.003	0.000	0.000	0.000	0.000
29	A	118	TRP	0	-0.014	0.003	14.030	0.016	0.016	0.000	0.000	0.000	0.000
30	A	119	SER	0	-0.050	-0.021	19.271	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	120	GLN	0	0.068	0.025	20.678	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	121	THR	0	0.018	0.000	16.277	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	122	VAL	0	-0.018	-0.009	15.605	0.012	0.012	0.000	0.000	0.000	0.000
34	A	123	GLU	-1	-0.882	-0.933	15.521	-0.149	-0.149	0.000	0.000	0.000	0.000
35	A	124	GLU	-1	-0.856	-0.907	13.860	0.249	0.249	0.000	0.000	0.000	0.000
36	A	125	ILE	0	-0.017	-0.001	9.953	0.064	0.064	0.000	0.000	0.000	0.000
37	A	126	VAL	0	0.022	0.014	10.875	-0.121	-0.121	0.000	0.000	0.000	0.000
38	A	127	SER	0	-0.010	-0.013	12.322	-0.110	-0.110	0.000	0.000	0.000	0.000
39	A	128	TYR	0	-0.004	0.006	4.395	1.233	1.365	-0.001	-0.017	-0.113	0.000
40	A	129	VAL	0	-0.007	-0.020	7.585	-0.200	-0.200	0.000	0.000	0.000	0.000
41	A	130	THR	0	-0.066	-0.033	8.660	-0.239	-0.239	0.000	0.000	0.000	0.000
42	A	131	VAL	0	-0.056	-0.023	9.341	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	132	ASN	0	-0.089	-0.051	4.647	0.604	0.660	-0.001	0.000	-0.055	0.000
44	A	133	PHE	0	-0.024	0.014	2.342	-2.296	-1.992	1.804	-0.590	-1.518	0.001

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