FMO DATABASE

FMODB ID: LZNQ9

Calculation Name: 1FOD-4-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FOD

Chain ID: 4

ChEMBL ID:

UniProt ID: P87677

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	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	46
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-140277.089177
FMO2-HF: Nuclear repulsion	122314.004404
FMO2-HF: Total energy	-17963.084773
FMO2-MP2: Total energy	-18014.251954

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(4:15:SER)

Summations of interaction energy for fragment #1(4:15: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.
-4.451	-2.11	2.523	-2.153	-2.711	-0.011

Interaction energy analysis for fragmet #1(4:15:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.015

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	4	17	ASN	0	-0.003	-0.008	3.776	-1.964	-0.259	-0.018	-0.840	-0.847	0.004
4	4	18	THR	0	-0.014	-0.012	2.197	-2.836	-2.289	2.542	-1.297	-1.792	-0.015
5	4	19	GLY	0	0.030	0.003	4.411	-0.496	-0.407	-0.001	-0.016	-0.072	0.000
6	4	20	SER	0	-0.014	0.007	6.759	0.095	0.095	0.000	0.000	0.000	0.000
7	4	21	ILE	0	0.037	0.020	7.991	0.123	0.123	0.000	0.000	0.000	0.000
8	4	22	ILE	0	-0.061	-0.018	10.639	0.071	0.071	0.000	0.000	0.000	0.000
9	4	23	ASN	0	-0.002	-0.009	10.491	-0.002	-0.002	0.000	0.000	0.000	0.000
10	4	24	ASN	0	-0.004	-0.010	9.169	-0.111	-0.111	0.000	0.000	0.000	0.000
11	4	25	TYR	0	0.037	0.030	11.669	0.015	0.015	0.000	0.000	0.000	0.000
12	4	26	TYR	0	-0.016	-0.013	13.695	0.003	0.003	0.000	0.000	0.000	0.000
13	4	27	MET	0	0.023	0.005	13.330	0.044	0.044	0.000	0.000	0.000	0.000
14	4	28	GLN	0	0.063	0.018	7.541	-0.079	-0.079	0.000	0.000	0.000	0.000
15	4	29	GLN	0	0.002	-0.018	11.553	0.003	0.003	0.000	0.000	0.000	0.000
16	4	30	TYR	0	-0.057	-0.019	13.960	-0.028	-0.028	0.000	0.000	0.000	0.000
17	4	31	GLN	0	-0.015	0.020	9.119	-0.062	-0.062	0.000	0.000	0.000	0.000
18	4	32	ASN	0	-0.030	-0.021	7.305	-0.005	-0.005	0.000	0.000	0.000	0.000
19	4	33	SER	0	0.040	0.024	10.439	-0.052	-0.052	0.000	0.000	0.000	0.000
20	4	34	MET	0	-0.043	-0.012	10.695	0.092	0.092	0.000	0.000	0.000	0.000
21	4	35	ASP	-1	-0.901	-0.944	9.841	0.898	0.898	0.000	0.000	0.000	0.000
22	4	36	THR	0	-0.068	-0.041	13.074	-0.053	-0.053	0.000	0.000	0.000	0.000
23	4	37	GLN	0	-0.011	-0.005	14.231	0.069	0.069	0.000	0.000	0.000	0.000
24	4	38	LEU	0	0.021	0.010	17.872	-0.028	-0.028	0.000	0.000	0.000	0.000
25	4	39	GLY	0	-0.003	0.000	20.899	0.012	0.012	0.000	0.000	0.000	0.000
26	4	65	ASN	0	0.055	0.009	9.709	-0.070	-0.070	0.000	0.000	0.000	0.000
27	4	66	ASP	-1	-0.787	-0.921	12.731	0.229	0.229	0.000	0.000	0.000	0.000
28	4	67	TRP	0	0.010	0.011	14.683	-0.040	-0.040	0.000	0.000	0.000	0.000
29	4	68	PHE	0	0.080	0.016	16.210	-0.020	-0.020	0.000	0.000	0.000	0.000
30	4	69	SER	0	0.047	0.053	13.702	-0.038	-0.038	0.000	0.000	0.000	0.000
31	4	70	LYS	1	0.763	0.902	16.267	-0.183	-0.183	0.000	0.000	0.000	0.000
32	4	71	LEU	0	-0.015	-0.003	19.198	-0.011	-0.011	0.000	0.000	0.000	0.000
33	4	72	ALA	0	0.008	0.030	18.666	-0.007	-0.007	0.000	0.000	0.000	0.000
34	4	73	SER	0	-0.044	-0.057	18.707	-0.010	-0.010	0.000	0.000	0.000	0.000
35	4	74	SER	0	-0.097	-0.053	21.252	0.000	0.000	0.000	0.000	0.000	0.000
36	4	75	ALA	0	0.006	0.021	24.225	0.003	0.003	0.000	0.000	0.000	0.000
37	4	76	PHE	0	0.006	-0.001	26.176	-0.002	-0.002	0.000	0.000	0.000	0.000
38	4	77	SER	0	0.004	-0.021	27.348	-0.007	-0.007	0.000	0.000	0.000	0.000
39	4	78	GLY	0	-0.061	-0.011	29.796	-0.003	-0.003	0.000	0.000	0.000	0.000
40	4	79	LEU	0	0.030	0.024	33.404	-0.003	-0.003	0.000	0.000	0.000	0.000
41	4	80	PHE	0	0.013	0.000	36.868	0.002	0.002	0.000	0.000	0.000	0.000
42	4	81	GLY	0	-0.032	-0.018	39.092	0.002	0.002	0.000	0.000	0.000	0.000
43	4	82	ALA	0	0.033	0.028	42.221	0.001	0.001	0.000	0.000	0.000	0.000
44	4	83	LEU	0	-0.024	-0.017	40.246	-0.001	-0.001	0.000	0.000	0.000	0.000
45	4	84	LEU	0	-0.011	0.003	43.767	0.001	0.001	0.000	0.000	0.000	0.000
46	4	85	ALA	0	0.015	0.003	44.173	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(4:15:SER)