FMO DATABASE

FMODB ID: 2NQ4R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-208209.730686
FMO2-HF: Nuclear repulsion	190154.583895
FMO2-HF: Total energy	-18055.146791
FMO2-MP2: Total energy	-18108.408835

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.
-27.237	-21.598	10.304	-6.004	-9.939	0.041

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 : 0.063 / q_NPA : 0.034

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	0.024	0.037	2.387	-6.976	-3.787	2.518	-2.318	-3.389	0.021
4	A	93	PHE	0	0.032	0.007	2.001	-11.891	-11.693	6.268	-2.331	-4.136	0.021
5	A	94	GLN	0	-0.067	-0.042	3.833	-3.150	-2.388	0.013	-0.373	-0.402	0.002
6	A	95	SER	0	0.011	-0.012	5.645	-0.384	-0.384	0.000	0.000	0.000	0.000
7	A	96	TYR	0	-0.050	-0.033	6.720	-0.599	-0.599	0.000	0.000	0.000	0.000
8	A	97	LEU	0	0.004	-0.005	6.307	-0.396	-0.396	0.000	0.000	0.000	0.000
9	A	98	ASP	-1	-0.845	-0.911	9.521	0.153	0.153	0.000	0.000	0.000	0.000
10	A	99	ASN	0	-0.076	-0.036	11.343	-0.083	-0.083	0.000	0.000	0.000	0.000
11	A	100	VAL	0	0.064	0.028	12.410	-0.102	-0.102	0.000	0.000	0.000	0.000
12	A	101	GLY	0	0.012	0.009	13.517	-0.068	-0.068	0.000	0.000	0.000	0.000
13	A	102	VAL	0	-0.036	-0.026	15.337	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	103	GLN	0	-0.077	-0.054	15.248	0.048	0.048	0.000	0.000	0.000	0.000
15	A	104	ILE	0	0.028	0.011	16.201	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	105	VAL	0	-0.014	-0.009	19.419	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	106	ARG	1	0.900	0.946	20.862	-0.199	-0.199	0.000	0.000	0.000	0.000
18	A	107	GLN	0	0.040	0.021	22.492	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	108	MET	0	-0.008	0.006	22.889	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	109	ARG	1	0.896	0.952	24.863	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	110	SER	0	-0.032	-0.020	27.704	0.003	0.003	0.000	0.000	0.000	0.000
22	A	111	GLY	0	0.005	0.007	29.280	0.000	0.000	0.000	0.000	0.000	0.000
23	A	112	GLU	-1	-0.892	-0.932	26.964	-0.071	-0.071	0.000	0.000	0.000	0.000
24	A	113	ARG	1	0.966	0.972	27.581	0.113	0.113	0.000	0.000	0.000	0.000
25	A	114	PHE	0	0.060	0.012	19.496	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	115	LEU	0	0.021	-0.002	23.058	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	116	LYS	1	0.866	0.962	23.714	0.060	0.060	0.000	0.000	0.000	0.000
28	A	117	ILE	0	0.043	0.026	20.695	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	118	TRP	0	-0.019	0.007	14.012	0.003	0.003	0.000	0.000	0.000	0.000
30	A	119	SER	0	-0.057	-0.043	19.200	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	120	GLN	0	0.043	0.028	20.966	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	121	THR	0	0.005	-0.017	16.384	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	122	VAL	0	-0.010	-0.004	15.330	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	123	GLU	-1	-0.869	-0.929	15.090	-0.389	-0.389	0.000	0.000	0.000	0.000
35	A	124	GLU	-1	-0.847	-0.899	13.873	0.016	0.016	0.000	0.000	0.000	0.000
36	A	125	ILE	0	-0.012	0.008	9.785	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	126	VAL	0	0.030	0.014	10.468	-0.232	-0.232	0.000	0.000	0.000	0.000
38	A	127	SER	0	-0.015	-0.008	11.978	-0.121	-0.121	0.000	0.000	0.000	0.000
39	A	128	TYR	0	-0.024	-0.013	3.393	0.297	0.991	0.020	-0.298	-0.416	-0.002
40	A	129	VAL	0	-0.003	-0.015	7.403	-0.413	-0.413	0.000	0.000	0.000	0.000
41	A	130	THR	0	-0.050	-0.037	8.451	-0.244	-0.244	0.000	0.000	0.000	0.000
42	A	131	VAL	0	-0.048	-0.013	8.707	0.068	0.068	0.000	0.000	0.000	0.000
43	A	132	ASN	0	-0.067	-0.031	3.951	0.268	0.382	-0.001	-0.013	-0.100	0.000
44	A	133	PHE	0	-0.042	-0.004	2.192	-2.721	-2.039	1.486	-0.671	-1.496	-0.001

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