FMO DATABASE

FMODB ID: 148KZ

Calculation Name: 2FFG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FFG

Chain ID: A

ChEMBL ID:

UniProt ID: O34588

Base Structure: X-ray

Registration Date: 2023-06-19

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	80
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-552287.226341
FMO2-HF: Nuclear repulsion	519039.17361
FMO2-HF: Total energy	-33248.052731
FMO2-MP2: Total energy	-33343.557119

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-10.384	-3.875	2.53	-3.626	-5.412	0.024

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.025

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	4	LEU	0	0.072	0.035	3.127	-2.204	1.075	0.119	-1.636	-1.761	0.006
4	A	5	MET	0	0.026	0.022	2.255	-6.766	-3.933	2.407	-1.864	-3.376	0.018
5	A	6	GLY	0	-0.008	0.002	4.178	-1.293	-0.896	0.004	-0.126	-0.275	0.000
6	A	7	ILE	0	0.007	0.008	5.735	0.067	0.067	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.071	0.038	6.359	-0.040	-0.040	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.004	0.001	7.289	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.826	0.888	7.331	0.538	0.538	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.021	0.016	11.953	0.013	0.013	0.000	0.000	0.000	0.000
11	A	12	GLN	0	0.019	0.009	11.632	0.009	0.009	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.029	0.008	13.803	0.004	0.004	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.079	-0.017	15.894	0.006	0.006	0.000	0.000	0.000	0.000
14	A	15	GLN	0	0.031	0.011	17.243	0.004	0.004	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.967	-0.972	18.079	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.063	-0.056	19.396	0.007	0.007	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.036	-0.022	21.850	0.003	0.003	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.804	-0.910	23.492	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.087	-0.032	24.852	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.069	-0.033	26.135	0.003	0.003	0.000	0.000	0.000	0.000
21	A	22	ASN	0	-0.039	-0.009	27.866	0.001	0.001	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.995	-0.997	27.893	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.066	-0.035	25.976	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	25	MET	0	0.066	0.055	21.734	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.014	-0.026	21.153	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.903	0.969	13.788	0.147	0.147	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.005	-0.008	18.169	0.005	0.005	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.035	-0.010	11.338	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.939	-0.986	14.878	-0.093	-0.093	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.042	0.027	12.701	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.027	-0.019	14.868	0.026	0.026	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.010	0.002	16.869	0.014	0.014	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.956	-0.968	18.653	-0.072	-0.072	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.890	0.941	18.389	0.062	0.062	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.055	0.050	15.996	0.007	0.007	0.000	0.000	0.000	0.000
36	A	37	CYS	0	-0.016	-0.009	16.070	0.007	0.007	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.002	-0.009	18.297	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.022	0.002	16.020	0.003	0.003	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.941	0.973	19.147	0.053	0.053	0.000	0.000	0.000	0.000
40	A	41	TYR	0	0.003	0.019	20.092	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	42	PHE	0	0.012	-0.023	21.961	0.005	0.005	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.788	-0.872	25.085	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.801	0.896	26.243	0.044	0.044	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.040	-0.026	25.483	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.024	-0.003	22.049	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.018	0.005	21.341	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.015	-0.020	16.897	0.002	0.002	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.952	-0.976	20.483	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.002	-0.002	16.927	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.008	-0.004	20.334	0.006	0.006	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.030	0.009	19.821	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.039	-0.030	21.407	0.008	0.008	0.000	0.000	0.000	0.000
53	A	54	GLN	0	0.071	0.034	23.160	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.961	0.963	25.629	0.058	0.058	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.050	-0.020	28.262	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.891	-0.927	29.249	-0.043	-0.043	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.889	0.953	29.717	0.047	0.047	0.000	0.000	0.000	0.000
58	A	59	PRO	0	-0.013	-0.004	25.800	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.008	0.005	25.480	0.006	0.006	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.025	-0.017	24.187	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	62	TYR	0	0.017	0.002	21.399	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.017	-0.001	21.950	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.036	0.014	18.082	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.899	-0.947	20.646	-0.076	-0.076	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.049	0.024	15.506	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.044	0.009	11.731	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.870	-0.932	11.131	-0.133	-0.133	0.000	0.000	0.000	0.000
68	A	69	MET	0	-0.049	-0.029	11.862	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.011	0.025	14.046	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.005	-0.031	9.270	0.003	0.003	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.037	-0.009	10.101	0.009	0.009	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.886	-0.925	11.165	-0.140	-0.140	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.027	-0.026	11.777	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.034	-0.029	5.223	0.011	0.011	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.923	-0.973	9.842	-0.246	-0.246	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.002	-0.005	12.160	0.005	0.005	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.073	-0.049	10.391	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.087	-0.032	7.711	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.071	-0.006	11.712	0.016	0.016	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-1.024	-1.015	14.209	-0.097	-0.097	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)