FMO DATABASE

FMODB ID: 948L2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-140346.669208
FMO2-HF: Nuclear repulsion	122383.206914
FMO2-HF: Total energy	-17963.462294
FMO2-MP2: Total energy	-18014.60878

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.
-2.956	-0.298	1.276	-1.828	-2.106	-0.002

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 : 0.036 / q_NPA : 0.014

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	-0.028	-0.007	3.876	-1.887	-0.161	-0.015	-0.955	-0.756	0.004
4	4	18	THR	0	-0.033	-0.033	2.432	-1.178	-0.423	1.292	-0.803	-1.244	-0.006
5	4	19	GLY	0	0.055	0.022	4.057	-0.951	-0.774	-0.001	-0.070	-0.106	0.000
6	4	20	SER	0	-0.035	-0.011	6.707	0.194	0.194	0.000	0.000	0.000	0.000
7	4	21	ILE	0	0.017	0.011	7.961	0.131	0.131	0.000	0.000	0.000	0.000
8	4	22	ILE	0	-0.027	-0.002	10.423	0.071	0.071	0.000	0.000	0.000	0.000
9	4	23	ASN	0	-0.025	-0.018	10.184	-0.013	-0.013	0.000	0.000	0.000	0.000
10	4	24	ASN	0	0.007	-0.010	9.262	-0.087	-0.087	0.000	0.000	0.000	0.000
11	4	25	TYR	0	0.021	0.022	11.553	0.032	0.032	0.000	0.000	0.000	0.000
12	4	26	TYR	0	-0.001	0.004	13.674	0.013	0.013	0.000	0.000	0.000	0.000
13	4	27	MET	0	0.018	0.003	12.886	0.037	0.037	0.000	0.000	0.000	0.000
14	4	28	GLN	0	0.064	0.018	7.455	-0.136	-0.136	0.000	0.000	0.000	0.000
15	4	29	GLN	0	0.009	-0.016	11.115	0.010	0.010	0.000	0.000	0.000	0.000
16	4	30	TYR	0	-0.039	-0.013	13.789	-0.028	-0.028	0.000	0.000	0.000	0.000
17	4	31	GLN	0	-0.041	0.000	8.966	-0.113	-0.113	0.000	0.000	0.000	0.000
18	4	32	ASN	0	-0.044	-0.029	6.684	-0.044	-0.044	0.000	0.000	0.000	0.000
19	4	33	SER	0	0.008	0.004	10.195	-0.079	-0.079	0.000	0.000	0.000	0.000
20	4	34	MET	0	-0.047	-0.016	10.724	0.116	0.116	0.000	0.000	0.000	0.000
21	4	35	ASP	-1	-0.852	-0.909	9.692	1.036	1.036	0.000	0.000	0.000	0.000
22	4	36	THR	0	-0.042	-0.030	12.997	-0.062	-0.062	0.000	0.000	0.000	0.000
23	4	37	GLN	0	-0.019	-0.009	14.167	0.072	0.072	0.000	0.000	0.000	0.000
24	4	38	LEU	0	0.016	0.006	17.840	-0.028	-0.028	0.000	0.000	0.000	0.000
25	4	39	GLY	0	-0.011	0.005	21.123	0.002	0.002	0.000	0.000	0.000	0.000
26	4	65	ASN	0	0.046	0.019	9.889	-0.010	-0.010	0.000	0.000	0.000	0.000
27	4	66	ASP	-1	-0.784	-0.893	12.202	0.158	0.158	0.000	0.000	0.000	0.000
28	4	67	TRP	0	0.042	0.032	14.549	-0.026	-0.026	0.000	0.000	0.000	0.000
29	4	68	PHE	0	0.052	0.016	15.895	-0.014	-0.014	0.000	0.000	0.000	0.000
30	4	69	SER	0	0.010	-0.003	13.490	-0.035	-0.035	0.000	0.000	0.000	0.000
31	4	70	LYS	1	0.806	0.908	16.487	-0.118	-0.118	0.000	0.000	0.000	0.000
32	4	71	LEU	0	0.003	0.010	19.547	-0.006	-0.006	0.000	0.000	0.000	0.000
33	4	72	ALA	0	0.001	0.009	18.847	-0.003	-0.003	0.000	0.000	0.000	0.000
34	4	73	SER	0	-0.031	-0.038	19.077	-0.008	-0.008	0.000	0.000	0.000	0.000
35	4	74	SER	0	-0.105	-0.056	21.621	0.006	0.006	0.000	0.000	0.000	0.000
36	4	75	ALA	0	0.011	0.013	24.399	0.005	0.005	0.000	0.000	0.000	0.000
37	4	76	PHE	0	-0.005	-0.004	26.274	-0.003	-0.003	0.000	0.000	0.000	0.000
38	4	77	SER	0	-0.027	-0.014	27.447	-0.006	-0.006	0.000	0.000	0.000	0.000
39	4	78	GLY	0	0.003	0.004	29.949	-0.002	-0.002	0.000	0.000	0.000	0.000
40	4	79	LEU	0	-0.030	-0.010	33.644	-0.002	-0.002	0.000	0.000	0.000	0.000
41	4	80	PHE	0	0.008	-0.004	37.275	0.002	0.002	0.000	0.000	0.000	0.000
42	4	81	GLY	0	0.020	0.012	39.443	0.003	0.003	0.000	0.000	0.000	0.000
43	4	82	ALA	0	-0.013	-0.008	42.174	-0.001	-0.001	0.000	0.000	0.000	0.000
44	4	83	LEU	0	0.016	0.008	40.327	-0.001	-0.001	0.000	0.000	0.000	0.000
45	4	84	LEU	0	0.015	0.021	43.837	0.001	0.001	0.000	0.000	0.000	0.000
46	4	85	ALA	0	-0.038	-0.021	44.677	-0.004	-0.004	0.000	0.000	0.000	0.000

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