FMO DATABASE

FMODB ID: 8933Y

Calculation Name: 5AFF-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AFF

Chain ID: C

ChEMBL ID:

UniProt ID: G0SHQ2

Base Structure: X-ray

Registration Date: 2023-09-24

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	117
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-970720.934902
FMO2-HF: Nuclear repulsion	923434.329412
FMO2-HF: Total energy	-47286.60549
FMO2-MP2: Total energy	-47424.643242

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(C:15:ILE)

Summations of interaction energy for fragment #1(C:15:ILE)

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.
16.498	-44.481	98.008	-14.439	-22.59	-0.108

Interaction energy analysis for fragmet #1(C:15:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : 0.020

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	C	17	LYS	1	0.837	0.905	3.605	-0.704	1.445	-0.025	-0.969	-1.156	0.000
4	C	18	LEU	0	0.013	0.040	5.473	0.301	0.301	0.000	0.000	0.000	0.000
5	C	19	VAL	0	-0.046	-0.045	8.062	-0.079	-0.079	0.000	0.000	0.000	0.000
6	C	20	LEU	0	0.024	0.023	10.682	0.109	0.109	0.000	0.000	0.000	0.000
7	C	21	ASN	0	-0.078	-0.073	14.075	-0.044	-0.044	0.000	0.000	0.000	0.000
8	C	22	ILE	0	0.015	0.011	16.660	0.021	0.021	0.000	0.000	0.000	0.000
9	C	23	SER	0	0.043	0.014	20.453	-0.004	-0.004	0.000	0.000	0.000	0.000
10	C	24	VAL	0	-0.068	-0.034	23.065	0.006	0.006	0.000	0.000	0.000	0.000
11	C	25	GLY	0	0.050	0.039	26.809	-0.004	-0.004	0.000	0.000	0.000	0.000
12	C	26	GLU	-1	-0.916	-0.964	29.094	0.015	0.015	0.000	0.000	0.000	0.000
13	C	27	SER	0	-0.048	-0.011	30.374	-0.005	-0.005	0.000	0.000	0.000	0.000
14	C	28	GLY	0	0.063	0.007	30.922	0.002	0.002	0.000	0.000	0.000	0.000
15	C	29	ASP	-1	-0.776	-0.872	31.131	-0.029	-0.029	0.000	0.000	0.000	0.000
16	C	30	ARG	1	0.956	0.978	28.566	-0.003	-0.003	0.000	0.000	0.000	0.000
17	C	31	LEU	0	0.025	0.025	25.271	-0.002	-0.002	0.000	0.000	0.000	0.000
18	C	32	THR	0	-0.013	-0.021	26.463	-0.012	-0.012	0.000	0.000	0.000	0.000
19	C	33	ARG	1	0.754	0.864	27.720	0.020	0.020	0.000	0.000	0.000	0.000
20	C	34	ALA	0	0.062	0.042	23.516	-0.008	-0.008	0.000	0.000	0.000	0.000
21	C	35	ALA	0	-0.005	-0.003	22.733	-0.013	-0.013	0.000	0.000	0.000	0.000
22	C	36	LYS	1	0.994	0.992	22.933	0.061	0.061	0.000	0.000	0.000	0.000
23	C	37	VAL	0	-0.019	0.010	21.679	-0.014	-0.014	0.000	0.000	0.000	0.000
24	C	38	LEU	0	0.008	0.003	17.659	-0.018	-0.018	0.000	0.000	0.000	0.000
25	C	39	GLU	-1	-0.888	-0.930	19.279	-0.203	-0.203	0.000	0.000	0.000	0.000
26	C	40	GLN	0	-0.077	-0.031	20.694	-0.028	-0.028	0.000	0.000	0.000	0.000
27	C	41	LEU	0	-0.015	0.003	16.711	-0.010	-0.010	0.000	0.000	0.000	0.000
28	C	42	SER	0	-0.003	-0.018	15.777	-0.046	-0.046	0.000	0.000	0.000	0.000
29	C	43	GLY	0	-0.048	-0.029	17.215	-0.057	-0.057	0.000	0.000	0.000	0.000
30	C	44	GLN	0	-0.039	-0.023	13.892	-0.065	-0.065	0.000	0.000	0.000	0.000
31	C	45	THR	0	0.034	0.024	18.930	0.019	0.019	0.000	0.000	0.000	0.000
32	C	46	PRO	0	-0.067	-0.034	18.565	-0.023	-0.023	0.000	0.000	0.000	0.000
33	C	47	VAL	0	-0.007	0.011	16.660	0.007	0.007	0.000	0.000	0.000	0.000
34	C	48	TYR	0	0.020	-0.011	19.549	0.016	0.016	0.000	0.000	0.000	0.000
35	C	49	SER	0	-0.023	-0.011	20.186	0.004	0.004	0.000	0.000	0.000	0.000
36	C	66	ILE	0	-0.014	-0.005	24.231	-0.004	-0.004	0.000	0.000	0.000	0.000
37	C	67	ALA	0	0.042	0.000	20.909	0.012	0.012	0.000	0.000	0.000	0.000
38	C	68	VAL	0	-0.069	-0.010	20.639	-0.013	-0.013	0.000	0.000	0.000	0.000
39	C	69	HIS	0	0.050	0.023	15.330	-0.013	-0.013	0.000	0.000	0.000	0.000
40	C	70	VAL	0	0.022	0.014	15.117	-0.022	-0.022	0.000	0.000	0.000	0.000
41	C	71	THR	0	-0.047	-0.011	10.034	-0.051	-0.051	0.000	0.000	0.000	0.000
42	C	72	VAL	0	0.022	0.009	10.334	-0.010	-0.010	0.000	0.000	0.000	0.000
43	C	73	ARG	1	0.977	0.976	7.554	0.997	0.997	0.000	0.000	0.000	0.000
44	C	74	GLY	0	0.018	0.007	7.017	0.265	0.265	0.000	0.000	0.000	0.000
45	C	75	PRO	0	0.038	0.015	8.116	-0.046	-0.046	0.000	0.000	0.000	0.000
46	C	76	LYS	1	0.973	0.969	10.608	0.539	0.539	0.000	0.000	0.000	0.000
47	C	77	ALA	0	-0.051	-0.004	7.738	0.101	0.101	0.000	0.000	0.000	0.000
48	C	78	GLU	-1	-0.910	-0.960	6.221	-1.058	-1.058	0.000	0.000	0.000	0.000
49	C	79	GLU	-1	-0.934	-0.972	9.024	-0.320	-0.320	0.000	0.000	0.000	0.000
50	C	80	ILE	0	-0.057	-0.047	12.665	0.099	0.099	0.000	0.000	0.000	0.000
51	C	81	LEU	0	-0.015	0.000	6.839	0.113	0.113	0.000	0.000	0.000	0.000
52	C	82	GLU	-1	-0.824	-0.888	10.995	-0.022	-0.022	0.000	0.000	0.000	0.000
53	C	83	ARG	1	0.897	0.962	12.466	0.268	0.268	0.000	0.000	0.000	0.000
54	C	84	GLY	0	0.035	0.011	14.770	0.020	0.020	0.000	0.000	0.000	0.000
55	C	85	LEU	0	-0.039	-0.031	10.657	0.056	0.056	0.000	0.000	0.000	0.000
56	C	86	LYS	1	0.868	0.954	14.487	0.091	0.091	0.000	0.000	0.000	0.000
57	C	87	VAL	0	0.056	0.024	17.462	0.019	0.019	0.000	0.000	0.000	0.000
58	C	88	LYS	1	0.800	0.915	16.801	-0.164	-0.164	0.000	0.000	0.000	0.000
59	C	89	GLU	-1	-0.907	-0.959	18.794	0.118	0.118	0.000	0.000	0.000	0.000
60	C	90	TYR	0	-0.095	-0.073	13.664	0.006	0.006	0.000	0.000	0.000	0.000
61	C	91	GLU	-1	-0.921	-0.942	16.676	0.207	0.207	0.000	0.000	0.000	0.000
62	C	92	LEU	0	-0.049	-0.024	12.800	0.014	0.014	0.000	0.000	0.000	0.000
63	C	93	ARG	1	0.921	0.958	17.006	-0.261	-0.261	0.000	0.000	0.000	0.000
64	C	94	ARG	1	0.988	0.954	16.473	-0.294	-0.294	0.000	0.000	0.000	0.000
65	C	95	ARG	1	0.944	0.966	16.634	-0.243	-0.243	0.000	0.000	0.000	0.000
66	C	96	ASN	0	-0.012	0.003	14.627	-0.006	-0.006	0.000	0.000	0.000	0.000
67	C	97	PHE	0	0.045	0.009	10.001	0.055	0.055	0.000	0.000	0.000	0.000
68	C	98	SER	0	0.037	0.003	10.127	-0.070	-0.070	0.000	0.000	0.000	0.000
69	C	99	GLU	-1	-0.828	-0.903	11.938	0.740	0.740	0.000	0.000	0.000	0.000
70	C	100	THR	0	-0.014	-0.008	8.650	-0.101	-0.101	0.000	0.000	0.000	0.000
71	C	101	GLY	0	-0.002	-0.028	8.457	0.439	0.439	0.000	0.000	0.000	0.000
72	C	102	ASN	0	-0.094	-0.029	5.822	0.530	0.530	0.000	0.000	0.000	0.000
73	C	103	PHE	0	0.061	0.043	6.173	-0.419	-0.419	0.000	0.000	0.000	0.000
74	C	104	GLY	0	0.070	0.043	9.444	-0.009	-0.009	0.000	0.000	0.000	0.000
75	C	105	PHE	0	-0.025	-0.008	11.777	0.020	0.020	0.000	0.000	0.000	0.000
76	C	106	GLY	0	0.097	0.065	15.542	-0.030	-0.030	0.000	0.000	0.000	0.000
77	C	107	ILE	0	-0.039	-0.031	17.862	0.014	0.014	0.000	0.000	0.000	0.000
78	C	108	SER	0	0.041	-0.004	20.437	-0.002	-0.002	0.000	0.000	0.000	0.000
79	C	109	GLU	-1	-0.812	-0.886	23.470	0.009	0.009	0.000	0.000	0.000	0.000
80	C	110	HIS	0	-0.055	-0.008	21.819	0.007	0.007	0.000	0.000	0.000	0.000
81	C	111	ILE	0	0.039	-0.002	22.775	-0.019	-0.019	0.000	0.000	0.000	0.000
82	C	112	ASP	-1	-0.902	-0.939	22.500	0.006	0.006	0.000	0.000	0.000	0.000
83	C	113	LEU	0	-0.055	-0.047	17.996	-0.001	-0.001	0.000	0.000	0.000	0.000
84	C	114	GLY	0	-0.002	-0.013	20.977	-0.027	-0.027	0.000	0.000	0.000	0.000
85	C	115	ILE	0	-0.071	-0.008	20.559	-0.012	-0.012	0.000	0.000	0.000	0.000
86	C	116	LYS	1	0.905	0.940	24.821	0.103	0.103	0.000	0.000	0.000	0.000
87	C	117	TYR	0	0.029	0.012	28.008	0.000	0.000	0.000	0.000	0.000	0.000
88	C	118	ASP	-1	-0.760	-0.852	30.052	-0.079	-0.079	0.000	0.000	0.000	0.000
89	C	119	PRO	0	0.079	0.055	32.128	0.002	0.002	0.000	0.000	0.000	0.000
90	C	120	SER	0	-0.030	-0.010	34.124	0.003	0.003	0.000	0.000	0.000	0.000
91	C	121	ILE	0	-0.079	-0.077	27.952	-0.002	-0.002	0.000	0.000	0.000	0.000
92	C	122	GLY	0	-0.022	-0.022	30.644	0.006	0.006	0.000	0.000	0.000	0.000
93	C	123	ILE	0	0.014	0.006	27.129	-0.008	-0.008	0.000	0.000	0.000	0.000
94	C	124	TYR	0	-0.038	-0.030	24.148	0.007	0.007	0.000	0.000	0.000	0.000
95	C	125	GLY	0	0.049	0.036	22.983	-0.002	-0.002	0.000	0.000	0.000	0.000
96	C	126	MET	0	-0.059	-0.031	17.137	-0.027	-0.027	0.000	0.000	0.000	0.000
97	C	127	ASP	-1	-0.838	-0.892	15.314	0.154	0.154	0.000	0.000	0.000	0.000
98	C	128	PHE	0	0.008	-0.010	12.163	-0.057	-0.057	0.000	0.000	0.000	0.000
99	C	129	TYR	0	-0.028	-0.030	7.864	0.160	0.160	0.000	0.000	0.000	0.000
100	C	130	CYS	0	0.070	0.049	5.660	-0.482	-0.482	0.000	0.000	0.000	0.000
101	C	131	CYS	0	-0.033	-0.008	3.416	-1.381	0.039	0.007	-0.849	-0.578	-0.001
102	C	132	MET	0	0.088	0.019	1.579	20.487	-26.820	72.821	-16.343	-9.171	-0.057
103	C	133	THR	0	0.012	-0.007	1.718	0.986	-17.624	20.480	5.466	-7.336	-0.022
104	C	134	ARG	1	0.897	0.929	2.288	-3.632	-2.942	4.673	-1.571	-3.791	-0.027
105	C	155	THR	0	0.035	-0.020	8.982	-0.060	-0.060	0.000	0.000	0.000	0.000
106	C	156	ARG	1	0.790	0.909	9.877	-0.447	-0.447	0.000	0.000	0.000	0.000
107	C	157	GLU	-1	-0.843	-0.907	11.593	0.599	0.599	0.000	0.000	0.000	0.000
108	C	158	GLU	-1	-0.751	-0.838	8.831	1.136	1.136	0.000	0.000	0.000	0.000
109	C	159	THR	0	0.001	0.001	6.736	0.026	0.026	0.000	0.000	0.000	0.000
110	C	160	ILE	0	-0.034	-0.012	8.125	-0.183	-0.183	0.000	0.000	0.000	0.000
111	C	161	ARG	1	0.823	0.884	11.311	-0.652	-0.652	0.000	0.000	0.000	0.000
112	C	162	TRP	0	0.023	0.025	3.248	-0.384	0.295	0.052	-0.173	-0.558	-0.001
113	C	163	PHE	0	-0.005	-0.008	8.257	-0.142	-0.142	0.000	0.000	0.000	0.000
114	C	164	LYS	1	0.922	0.948	9.578	-0.571	-0.571	0.000	0.000	0.000	0.000
115	C	165	GLN	0	-0.031	0.000	10.275	-0.083	-0.083	0.000	0.000	0.000	0.000
116	C	166	ARG	1	0.936	0.977	6.327	0.211	0.211	0.000	0.000	0.000	0.000
117	C	167	PHE	0	0.030	0.031	7.201	0.072	0.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:15:ILE)