FMO DATABASE

FMODB ID: G6MJ1

Calculation Name: 5I7Q-A-Xray372

Preferred Name: FK506-binding protein 1A

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5I7Q

Chain ID: A

ChEMBL ID: CHEMBL1902

UniProt ID: P62942

Base Structure: X-ray

Registration Date: 2023-09-20

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	156
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1355770.214389
FMO2-HF: Nuclear repulsion	1294510.557582
FMO2-HF: Total energy	-61259.656807
FMO2-MP2: Total energy	-61435.979676

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:1:GLY)

Summations of interaction energy for fragment #1(A:1:GLY)

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.
-4.164	-5.154	17.041	-8.299	-7.75	-0.033

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.011

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	A	3	GLN	0	-0.045	-0.013	3.805	0.470	2.227	-0.015	-0.897	-0.845	0.004
4	A	4	VAL	0	0.027	0.008	6.507	-0.068	-0.068	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.915	-0.950	9.740	-0.553	-0.553	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.043	-0.024	13.068	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.043	-0.011	16.346	0.015	0.015	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.007	-0.015	18.997	0.038	0.038	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.017	-0.006	20.480	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.063	0.033	21.082	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.814	-0.888	22.460	-0.118	-0.118	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.017	-0.011	21.562	0.019	0.019	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.862	0.920	22.642	0.089	0.089	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.051	-0.035	23.353	0.020	0.020	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.005	0.009	17.026	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.018	0.023	16.620	0.038	0.038	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.852	0.928	18.127	0.092	0.092	0.000	0.000	0.000	0.000
18	A	18	ARG	1	1.003	0.985	17.336	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.028	-0.010	19.068	0.017	0.017	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.011	0.011	20.957	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.002	0.003	20.521	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.026	0.019	18.256	0.016	0.016	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.047	-0.024	20.321	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.026	0.007	17.485	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	HIS	0	0.020	0.017	20.647	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.021	-0.036	17.000	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.006	-0.008	18.140	0.075	0.075	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.005	0.002	15.641	-0.078	-0.078	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.021	-0.025	15.005	0.135	0.135	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.026	0.013	13.841	-0.151	-0.151	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.889	-0.945	10.611	-1.009	-1.009	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.909	-0.953	13.260	-0.455	-0.455	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.020	-0.012	16.393	0.064	0.064	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.918	0.969	18.082	0.452	0.452	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.853	0.917	18.438	0.296	0.296	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.030	-0.019	13.962	0.051	0.051	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.762	-0.862	18.235	-0.455	-0.455	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.014	0.003	19.867	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.001	0.009	21.596	0.015	0.015	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.874	0.923	22.118	0.381	0.381	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.807	-0.898	25.304	-0.292	-0.292	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.837	0.916	21.493	0.380	0.380	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.055	-0.018	27.992	0.011	0.011	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.959	0.972	26.594	0.218	0.218	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.058	-0.021	24.237	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.007	0.007	17.304	0.025	0.025	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.856	0.913	21.174	0.184	0.184	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.046	0.033	14.728	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.034	-0.012	19.294	0.021	0.021	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.010	0.002	14.738	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.041	-0.032	14.924	0.056	0.056	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.887	0.946	15.895	0.160	0.160	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.020	-0.012	12.681	0.023	0.023	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.848	-0.914	14.557	-0.248	-0.248	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.058	-0.020	12.298	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.021	0.025	8.832	0.046	0.046	0.000	0.000	0.000	0.000
57	A	57	ARG	1	1.023	1.007	5.027	-0.927	-0.927	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.043	0.006	5.474	0.043	0.043	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.015	-0.008	6.275	0.272	0.272	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.825	-0.901	9.492	-0.171	-0.171	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.942	-0.976	5.291	0.945	0.945	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.019	0.005	8.351	0.106	0.106	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.008	-0.021	9.404	0.166	0.166	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.037	-0.007	11.965	0.098	0.098	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.056	-0.028	7.715	0.126	0.126	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.066	-0.016	13.245	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.016	-0.005	15.938	0.044	0.044	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.016	-0.021	19.684	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.008	-0.006	22.345	0.021	0.021	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.024	0.010	15.879	0.016	0.016	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.842	0.891	18.718	0.375	0.375	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.002	-0.007	13.817	0.037	0.037	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.965	0.981	11.973	0.836	0.836	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.024	-0.015	9.035	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.013	0.010	6.511	0.292	0.292	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.036	-0.013	4.937	-1.161	-1.126	-0.001	-0.039	0.005	0.000
77	A	77	SER	0	0.040	0.020	1.895	-3.176	-7.442	10.123	-3.407	-2.450	-0.026
78	A	78	PRO	0	0.072	0.024	4.056	0.167	0.280	-0.001	-0.029	-0.083	0.000
79	A	79	ASP	-1	-0.865	-0.912	3.785	-0.634	0.070	0.004	-0.346	-0.362	-0.002
80	A	80	TYR	0	-0.075	-0.027	2.647	-0.348	0.298	6.932	-3.576	-4.001	-0.009
81	A	81	ALA	0	0.004	-0.018	4.943	0.212	0.233	-0.001	-0.005	-0.014	0.000
82	A	82	TYR	0	-0.013	-0.014	8.135	0.301	0.301	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.032	0.031	9.169	0.195	0.195	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.001	-0.009	9.487	-0.138	-0.138	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.003	-0.007	11.886	0.046	0.046	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.021	0.003	15.658	0.051	0.051	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.016	-0.001	18.364	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.895	-0.939	21.621	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.072	-0.037	18.887	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.015	0.008	21.933	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.027	-0.005	24.872	0.018	0.018	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.023	-0.015	28.422	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.014	0.016	29.478	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.025	-0.007	34.496	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.927	0.960	37.631	0.074	0.074	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.885	0.956	39.179	0.048	0.048	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.955	-0.998	35.379	-0.062	-0.062	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.001	0.000	34.846	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.054	-0.035	37.588	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.915	-0.935	35.268	-0.104	-0.104	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.057	-0.040	38.757	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.032	-0.013	39.575	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.893	-0.958	40.241	-0.072	-0.072	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.002	0.006	35.598	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.939	-0.970	34.306	-0.122	-0.122	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.034	-0.037	29.510	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.046	-0.025	27.661	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.003	0.010	28.363	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.042	-0.029	26.315	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	MET	0	0.010	0.018	28.816	0.010	0.010	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.001	0.002	28.387	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.034	0.020	29.088	0.010	0.010	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.035	-0.014	29.585	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.010	0.005	26.822	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.016	-0.029	27.884	0.007	0.007	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.902	-0.940	25.664	-0.072	-0.072	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.031	-0.012	28.875	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.106	-0.046	26.819	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.891	-0.947	29.008	-0.113	-0.113	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.038	-0.018	24.239	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.024	-0.021	23.043	0.009	0.009	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.051	0.022	24.092	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.062	-0.020	23.495	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.022	0.022	26.228	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.896	0.948	22.646	0.218	0.218	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.916	-0.963	28.085	-0.105	-0.105	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.019	0.011	31.383	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.028	-0.003	33.460	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.006	-0.002	37.195	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.857	-0.942	39.747	-0.061	-0.061	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.009	0.009	35.088	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.020	0.004	31.951	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.006	-0.008	27.774	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.006	0.005	26.934	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.879	-0.935	21.542	-0.211	-0.211	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.043	-0.001	22.635	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.068	-0.027	17.470	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.055	0.035	15.094	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.029	0.004	16.633	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.077	-0.044	13.345	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.002	0.005	12.366	-0.147	-0.147	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.047	-0.030	10.646	0.080	0.080	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.048	-0.020	11.007	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.014	0.006	7.057	-0.383	-0.383	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.068	-0.020	8.270	0.424	0.424	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.039	0.012	9.200	-0.412	-0.412	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.007	-0.008	10.930	0.265	0.265	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.836	-0.873	13.455	-0.534	-0.534	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.049	0.006	13.745	0.056	0.056	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.853	-0.931	16.564	-0.277	-0.277	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.002	0.004	18.092	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.025	-0.006	20.057	0.037	0.037	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.912	0.950	23.080	0.186	0.186	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.005	0.007	20.114	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.892	-0.951	23.939	-0.150	-0.150	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.028	0.019	24.951	-0.001	-0.001	0.000	0.000	0.000	0.000

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