FMO DATABASE

FMODB ID: LZV59

Calculation Name: 1F93-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F93

Chain ID: D

ChEMBL ID:

UniProt ID: P22361

Base Structure: X-ray

Registration Date: 2023-06-26

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	100
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-779088.645976
FMO2-HF: Nuclear repulsion	738475.754567
FMO2-HF: Total energy	-40612.891409
FMO2-MP2: Total energy	-40732.13085

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(D:5:ALA)

Summations of interaction energy for fragment #1(D:5:ALA)

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.
-6.92	-5.866	5.631	-2.326	-4.357	-0.007

Interaction energy analysis for fragmet #1(D:5:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : -0.004

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

Sort

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	D	7	ARG	1	0.875	0.922	3.340	-0.385	2.349	-0.011	-1.525	-1.198	0.005
4	D	8	LEU	0	-0.027	-0.008	5.230	0.531	0.557	-0.001	-0.007	-0.018	0.000
5	D	9	SER	0	-0.004	0.007	8.383	0.301	0.301	0.000	0.000	0.000	0.000
6	D	10	ALA	0	-0.025	-0.030	10.454	-0.015	-0.015	0.000	0.000	0.000	0.000
7	D	11	GLU	-1	-0.880	-0.931	13.812	-0.206	-0.206	0.000	0.000	0.000	0.000
8	D	12	GLU	-1	-0.815	-0.919	9.235	-1.046	-1.046	0.000	0.000	0.000	0.000
9	D	13	ARG	1	0.826	0.892	12.610	0.314	0.314	0.000	0.000	0.000	0.000
10	D	14	ASP	-1	-0.862	-0.922	13.981	-0.199	-0.199	0.000	0.000	0.000	0.000
11	D	15	GLN	0	-0.051	-0.021	16.317	0.036	0.036	0.000	0.000	0.000	0.000
12	D	16	LEU	0	-0.065	-0.028	12.296	0.005	0.005	0.000	0.000	0.000	0.000
13	D	17	LEU	0	-0.016	0.002	15.611	0.017	0.017	0.000	0.000	0.000	0.000
14	D	18	PRO	0	0.005	0.007	17.084	0.026	0.026	0.000	0.000	0.000	0.000
15	D	19	ASN	0	0.004	-0.007	19.518	0.044	0.044	0.000	0.000	0.000	0.000
16	D	20	LEU	0	0.013	0.012	16.248	0.019	0.019	0.000	0.000	0.000	0.000
17	D	21	ARG	1	0.964	0.961	18.553	0.298	0.298	0.000	0.000	0.000	0.000
18	D	22	ALA	0	-0.079	-0.017	21.696	0.022	0.022	0.000	0.000	0.000	0.000
19	D	23	VAL	0	-0.054	-0.019	24.125	0.016	0.016	0.000	0.000	0.000	0.000
20	D	24	GLY	0	0.019	-0.004	23.883	0.018	0.018	0.000	0.000	0.000	0.000
21	D	25	TRP	0	-0.069	-0.037	18.233	-0.006	-0.006	0.000	0.000	0.000	0.000
22	D	26	ASN	0	-0.047	-0.025	20.539	0.020	0.020	0.000	0.000	0.000	0.000
23	D	27	GLU	-1	-0.843	-0.932	14.490	-0.488	-0.488	0.000	0.000	0.000	0.000
24	D	28	LEU	0	-0.032	-0.011	17.090	0.035	0.035	0.000	0.000	0.000	0.000
25	D	29	GLU	-1	-0.895	-0.952	18.178	-0.183	-0.183	0.000	0.000	0.000	0.000
26	D	30	GLY	0	-0.072	-0.036	17.823	0.006	0.006	0.000	0.000	0.000	0.000
27	D	31	ARG	1	0.810	0.890	12.163	0.448	0.448	0.000	0.000	0.000	0.000
28	D	32	ASP	-1	-0.814	-0.864	10.485	-0.693	-0.693	0.000	0.000	0.000	0.000
29	D	33	ALA	0	0.019	0.019	11.450	-0.108	-0.108	0.000	0.000	0.000	0.000
30	D	34	ILE	0	0.009	0.030	13.786	0.081	0.081	0.000	0.000	0.000	0.000
31	D	35	PHE	0	-0.012	-0.028	16.331	0.004	0.004	0.000	0.000	0.000	0.000
32	D	36	LYS	1	0.844	0.908	19.563	0.249	0.249	0.000	0.000	0.000	0.000
33	D	37	GLN	0	-0.044	-0.007	22.718	0.006	0.006	0.000	0.000	0.000	0.000
34	D	38	PHE	0	0.024	0.015	22.340	0.010	0.010	0.000	0.000	0.000	0.000
35	D	39	HIS	0	-0.002	-0.010	27.636	0.013	0.013	0.000	0.000	0.000	0.000
36	D	40	PHE	0	0.019	0.012	27.555	0.003	0.003	0.000	0.000	0.000	0.000
37	D	41	LYS	1	0.970	0.986	33.354	0.099	0.099	0.000	0.000	0.000	0.000
38	D	42	ASP	-1	-0.805	-0.905	35.896	-0.098	-0.098	0.000	0.000	0.000	0.000
39	D	43	PHE	0	0.044	0.029	31.907	-0.005	-0.005	0.000	0.000	0.000	0.000
40	D	44	ASN	0	-0.018	-0.013	33.364	-0.006	-0.006	0.000	0.000	0.000	0.000
41	D	45	ARG	1	0.847	0.927	33.599	0.103	0.103	0.000	0.000	0.000	0.000
42	D	46	ALA	0	0.036	0.029	30.418	-0.009	-0.009	0.000	0.000	0.000	0.000
43	D	47	PHE	0	0.053	0.014	29.050	-0.013	-0.013	0.000	0.000	0.000	0.000
44	D	48	GLY	0	-0.013	0.015	29.387	-0.005	-0.005	0.000	0.000	0.000	0.000
45	D	49	PHE	0	0.020	-0.015	24.009	-0.007	-0.007	0.000	0.000	0.000	0.000
46	D	50	MET	0	-0.004	0.000	24.686	-0.008	-0.008	0.000	0.000	0.000	0.000
47	D	51	THR	0	-0.011	-0.008	24.497	-0.013	-0.013	0.000	0.000	0.000	0.000
48	D	52	ARG	1	0.884	0.934	25.243	0.157	0.157	0.000	0.000	0.000	0.000
49	D	53	VAL	0	0.013	0.001	20.143	-0.013	-0.013	0.000	0.000	0.000	0.000
50	D	54	ALA	0	0.011	0.011	20.506	-0.029	-0.029	0.000	0.000	0.000	0.000
51	D	55	LEU	0	0.013	0.008	20.906	-0.012	-0.012	0.000	0.000	0.000	0.000
52	D	56	GLN	0	-0.002	0.010	18.022	0.029	0.029	0.000	0.000	0.000	0.000
53	D	57	ALA	0	0.033	0.005	16.674	-0.033	-0.033	0.000	0.000	0.000	0.000
54	D	58	GLU	-1	-0.959	-0.973	16.327	-0.253	-0.253	0.000	0.000	0.000	0.000
55	D	59	LYS	1	0.831	0.912	17.414	0.245	0.245	0.000	0.000	0.000	0.000
56	D	60	LEU	0	-0.057	-0.023	13.302	-0.009	-0.009	0.000	0.000	0.000	0.000
57	D	61	ASP	-1	-0.881	-0.926	11.791	-0.653	-0.653	0.000	0.000	0.000	0.000
58	D	62	HIS	0	-0.026	-0.003	10.227	-0.119	-0.119	0.000	0.000	0.000	0.000
59	D	63	HIS	0	0.000	-0.012	12.670	0.096	0.096	0.000	0.000	0.000	0.000
60	D	64	PRO	0	-0.012	0.001	14.329	-0.041	-0.041	0.000	0.000	0.000	0.000
61	D	65	GLU	-1	-0.848	-0.904	14.280	-0.388	-0.388	0.000	0.000	0.000	0.000
62	D	66	TRP	0	-0.020	-0.033	18.085	0.005	0.005	0.000	0.000	0.000	0.000
63	D	67	PHE	0	0.000	0.004	21.605	0.017	0.017	0.000	0.000	0.000	0.000
64	D	68	ASN	0	-0.022	-0.034	25.102	0.003	0.003	0.000	0.000	0.000	0.000
65	D	69	VAL	0	0.032	0.026	28.245	0.010	0.010	0.000	0.000	0.000	0.000
66	D	70	TYR	0	0.011	-0.005	31.840	0.001	0.001	0.000	0.000	0.000	0.000
67	D	71	ASN	0	0.039	0.013	32.971	-0.004	-0.004	0.000	0.000	0.000	0.000
68	D	72	LYS	1	0.862	0.932	30.204	0.115	0.115	0.000	0.000	0.000	0.000
69	D	73	VAL	0	0.015	0.004	24.478	0.004	0.004	0.000	0.000	0.000	0.000
70	D	74	HIS	0	0.002	0.007	24.422	-0.012	-0.012	0.000	0.000	0.000	0.000
71	D	75	ILE	0	0.001	-0.002	18.502	0.002	0.002	0.000	0.000	0.000	0.000
72	D	76	THR	0	0.036	0.016	15.987	0.012	0.012	0.000	0.000	0.000	0.000
73	D	77	LEU	0	-0.074	-0.014	13.498	0.009	0.009	0.000	0.000	0.000	0.000
74	D	78	SER	0	0.071	0.013	10.516	0.009	0.009	0.000	0.000	0.000	0.000
75	D	79	THR	0	-0.032	-0.030	5.206	0.015	0.015	0.000	0.000	0.000	0.000
76	D	80	HIS	0	0.048	0.021	7.233	-0.067	-0.067	0.000	0.000	0.000	0.000
77	D	81	GLU	-1	-0.898	-0.923	4.247	-2.830	-2.514	0.000	-0.068	-0.248	0.000
78	D	82	CYS	0	-0.016	0.000	2.731	-0.188	-2.321	5.641	-0.716	-2.792	-0.012
79	D	83	ALA	0	-0.106	-0.044	3.868	0.217	0.229	0.003	-0.006	-0.008	0.000
80	D	84	GLY	0	0.042	-0.010	7.599	0.121	0.121	0.000	0.000	0.000	0.000
81	D	85	LEU	0	-0.050	-0.001	8.084	-0.157	-0.157	0.000	0.000	0.000	0.000
82	D	86	SER	0	0.048	0.000	4.813	-0.369	-0.369	0.000	0.000	0.000	0.000
83	D	87	GLU	-1	-0.875	-0.928	4.832	-3.160	-3.061	-0.001	-0.004	-0.093	0.000
84	D	88	ARG	1	0.813	0.878	7.363	1.315	1.315	0.000	0.000	0.000	0.000
85	D	89	ASP	-1	-0.863	-0.931	9.454	-0.561	-0.561	0.000	0.000	0.000	0.000
86	D	90	ILE	0	0.116	0.051	11.268	0.147	0.147	0.000	0.000	0.000	0.000
87	D	91	ASN	0	-0.029	-0.009	11.743	0.024	0.024	0.000	0.000	0.000	0.000
88	D	92	LEU	0	0.023	0.001	13.710	0.096	0.096	0.000	0.000	0.000	0.000
89	D	93	ALA	0	0.029	0.019	15.292	0.073	0.073	0.000	0.000	0.000	0.000
90	D	94	SER	0	-0.012	-0.018	16.954	0.066	0.066	0.000	0.000	0.000	0.000
91	D	95	PHE	0	-0.022	-0.010	18.520	0.047	0.047	0.000	0.000	0.000	0.000
92	D	96	ILE	0	0.002	-0.003	18.203	0.042	0.042	0.000	0.000	0.000	0.000
93	D	97	GLU	-1	-0.781	-0.865	21.466	-0.222	-0.222	0.000	0.000	0.000	0.000
94	D	98	GLN	0	-0.033	-0.012	23.127	0.011	0.011	0.000	0.000	0.000	0.000
95	D	99	VAL	0	-0.048	-0.016	24.520	0.026	0.026	0.000	0.000	0.000	0.000
96	D	100	ALA	0	-0.009	-0.010	25.567	0.019	0.019	0.000	0.000	0.000	0.000
97	D	101	VAL	0	0.015	0.008	27.302	0.016	0.016	0.000	0.000	0.000	0.000
98	D	102	SER	0	-0.059	0.003	29.393	0.013	0.013	0.000	0.000	0.000	0.000
99	D	103	MET	0	-0.031	-0.025	29.612	-0.001	-0.001	0.000	0.000	0.000	0.000
100	D	104	THR	0	-0.069	-0.018	32.660	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:5:ALA)