FMO DATABASE

FMODB ID: JL8N9

Calculation Name: 5I7P-A-Xray372

Preferred Name: FK506-binding protein 1A

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5I7P

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	155
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1344464.364934
FMO2-HF: Nuclear repulsion	1283480.797324
FMO2-HF: Total energy	-60983.56761
FMO2-MP2: Total energy	-61160.040701

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.
-16.6	-17.185	14.01	-6.961	-6.463	0.013

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 : 0.027 / q_NPA : 0.018

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	-0.022	-0.005	3.710	-1.574	-0.563	-0.007	-0.560	-0.445	-0.001
4	A	4	VAL	0	0.016	-0.002	6.575	0.326	0.326	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.933	-0.956	10.002	-0.437	-0.437	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.038	-0.022	13.206	0.053	0.053	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.014	-0.004	16.447	0.019	0.019	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.048	-0.041	19.142	0.042	0.042	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.006	0.007	20.408	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.060	0.030	20.972	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.854	-0.931	22.306	-0.169	-0.169	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.022	-0.013	20.991	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.891	0.941	22.078	0.131	0.131	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.050	-0.025	22.952	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.007	0.009	16.744	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.005	0.002	16.540	0.035	0.035	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.899	0.958	17.580	0.173	0.173	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.998	0.980	15.997	0.020	0.020	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.017	-0.004	19.159	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.007	0.003	20.796	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.013	-0.004	20.565	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.033	0.019	18.340	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.037	-0.025	20.356	0.016	0.016	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.032	0.010	17.414	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	25	HIS	0	0.014	0.018	20.622	0.025	0.025	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.023	-0.045	16.882	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.023	-0.024	17.901	0.039	0.039	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.007	0.008	15.563	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.032	-0.026	15.124	0.025	0.025	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.044	0.019	14.074	0.013	0.013	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.908	-0.956	10.514	0.104	0.104	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.911	-0.946	13.289	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.010	0.005	16.304	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.898	0.947	17.861	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.851	0.914	18.561	0.040	0.040	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.001	-0.002	14.486	0.013	0.013	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.734	-0.828	18.561	0.021	0.021	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.000	0.005	19.838	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.022	0.007	21.423	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.863	0.907	21.784	0.136	0.136	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.797	-0.881	25.155	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.776	0.866	21.232	0.015	0.015	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.059	-0.018	28.176	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.957	0.975	26.991	0.019	0.019	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.047	-0.020	24.331	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.025	0.006	17.412	0.012	0.012	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.884	0.941	21.439	0.034	0.034	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.066	0.039	15.114	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.026	0.006	19.759	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.005	0.003	13.819	0.015	0.015	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.053	-0.042	15.118	0.011	0.011	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.883	0.941	16.117	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.017	-0.007	12.166	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.851	-0.927	15.240	0.026	0.026	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.052	-0.013	12.469	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.022	0.034	8.922	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.953	0.961	5.383	-0.776	-0.776	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.044	0.006	5.596	-0.280	-0.280	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.017	-0.014	6.414	-0.188	-0.188	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.834	-0.914	9.632	-0.109	-0.109	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.867	-0.935	5.825	-0.252	-0.252	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.015	0.012	8.506	-0.089	-0.089	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.001	-0.021	9.384	0.086	0.086	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.027	-0.005	12.033	0.055	0.055	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.050	-0.031	7.531	0.082	0.082	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.072	-0.015	13.071	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.013	0.002	15.760	0.045	0.045	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.003	-0.024	19.467	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.001	0.002	22.265	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	GLN	0	0.012	0.034	15.615	0.022	0.022	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.824	0.887	18.754	0.195	0.195	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.009	-0.004	13.949	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.973	0.995	11.775	0.529	0.529	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.013	-0.011	9.303	-0.138	-0.138	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.010	-0.008	6.398	0.354	0.354	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.049	-0.021	4.976	-1.437	-1.437	-0.001	-0.031	0.032	0.000
77	A	77	SER	0	0.057	0.023	1.987	-11.851	-14.631	9.046	-3.518	-2.748	0.026
78	A	78	PRO	0	0.064	0.022	4.789	-0.457	-0.389	-0.001	-0.021	-0.046	0.000
79	A	79	ASP	-1	-0.883	-0.934	5.034	2.085	2.085	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.108	-0.054	2.649	-3.077	-1.992	4.974	-2.828	-3.230	-0.012
81	A	81	ALA	0	0.001	-0.013	5.000	-0.954	-0.923	-0.001	-0.003	-0.026	0.000
82	A	82	TYR	0	-0.035	-0.030	8.405	-0.122	-0.122	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.038	0.032	9.674	-0.118	-0.118	0.000	0.000	0.000	0.000
84	A	84	GLN	0	0.014	-0.007	8.015	-0.285	-0.285	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.065	-0.056	11.858	-0.081	-0.081	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.841	-0.931	15.468	0.405	0.405	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.928	-0.974	17.889	0.278	0.278	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.053	-0.020	20.721	-0.055	-0.055	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.073	-0.017	19.411	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.018	0.004	22.336	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.011	0.005	24.981	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	92	ARG	0	0.008	0.051	28.639	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.019	-0.001	31.967	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.029	-0.004	34.675	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.826	0.914	37.582	-0.080	-0.080	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.891	-0.942	39.174	0.069	0.069	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.064	-0.033	36.558	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.040	-0.017	33.524	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	MET	0	0.006	0.006	39.480	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.016	-0.002	42.438	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.049	-0.032	43.261	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.921	-0.953	43.954	0.044	0.044	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-1.000	-1.004	40.724	0.056	0.056	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.007	0.005	36.169	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.029	-0.017	35.483	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.019	-0.008	30.960	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.013	-0.007	29.185	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.067	-0.017	29.790	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.904	0.935	22.936	-0.160	-0.160	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.031	-0.023	28.985	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.026	-0.005	27.642	0.011	0.011	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.021	0.019	29.064	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.956	-0.989	29.646	0.101	0.101	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.029	-0.035	26.683	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.902	-0.957	26.453	0.182	0.182	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.032	-0.013	23.086	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.020	0.003	25.873	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.043	-0.002	27.793	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.021	0.014	23.687	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.055	-0.047	23.394	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.005	0.017	24.383	0.020	0.020	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.859	-0.941	25.366	0.139	0.139	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.003	0.026	27.521	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.025	0.018	25.180	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.011	-0.001	28.579	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.007	0.012	31.559	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	GLH	0	-0.093	-0.104	33.401	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.925	-0.963	37.234	0.064	0.064	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.852	-0.909	39.834	0.069	0.069	0.000	0.000	0.000	0.000
130	A	130	HIS	0	-0.026	-0.028	34.997	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.014	-0.004	33.072	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.014	0.007	27.925	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.016	-0.018	28.134	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.749	-0.860	22.419	0.276	0.276	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.021	-0.005	23.458	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.054	-0.016	18.090	0.069	0.069	0.000	0.000	0.000	0.000
137	A	137	HIS	0	0.007	0.001	16.003	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	138	MET	0	0.019	0.002	17.863	0.017	0.017	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.071	-0.036	14.170	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.013	0.007	13.434	0.095	0.095	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.014	-0.012	11.593	-0.062	-0.062	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.056	-0.015	11.937	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.010	-0.001	6.723	0.532	0.532	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.023	-0.008	8.655	-0.198	-0.198	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.000	-0.004	9.298	-0.208	-0.208	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.000	-0.003	10.912	0.090	0.090	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.836	-0.875	13.521	-0.313	-0.313	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.047	0.006	13.856	0.059	0.059	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.844	-0.916	16.628	-0.182	-0.182	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.014	-0.002	18.073	0.026	0.026	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.029	-0.010	20.045	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.857	0.916	22.987	0.086	0.086	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.018	0.027	20.402	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.907	-0.953	23.725	-0.055	-0.055	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.019	0.013	24.971	0.000	0.000	0.000	0.000	0.000	0.000

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