FMO DATABASE

FMODB ID: LZ5Y9

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	OptAll
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	-1346547.985797
FMO2-HF: Nuclear repulsion	1285563.604385
FMO2-HF: Total energy	-60984.381411
FMO2-MP2: Total energy	-61160.879096

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.
-2.729	1.252	6.551	-5.028	-5.505	-0.025

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 : 0.057 / q_NPA : 0.037

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	-0.016	0.002	3.285	-1.397	0.538	0.008	-1.133	-0.811	0.001
4	A	4	VAL	0	0.010	0.003	6.776	0.028	0.028	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.816	-0.883	10.388	-0.565	-0.565	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.024	-0.020	13.157	0.020	0.020	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.010	0.013	16.689	0.036	0.036	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.043	-0.038	19.255	0.054	0.054	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.017	0.011	20.692	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.062	0.028	21.870	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.788	-0.858	22.960	-0.140	-0.140	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.005	0.010	21.531	0.017	0.017	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.830	0.898	22.568	0.128	0.128	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.079	-0.068	22.845	0.015	0.015	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.018	0.017	16.898	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.010	0.015	17.017	0.041	0.041	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.849	0.918	17.888	0.144	0.144	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.938	0.974	15.645	0.032	0.032	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.008	0.001	19.403	0.018	0.018	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.013	0.004	21.509	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.015	-0.008	21.170	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.025	0.020	18.909	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.046	-0.034	20.865	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.007	0.000	17.962	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	HIS	0	0.036	0.039	21.304	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.008	-0.037	17.337	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.019	-0.023	18.136	0.079	0.079	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.019	0.034	15.720	-0.063	-0.063	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.044	-0.032	14.985	0.125	0.125	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.075	0.037	13.670	-0.140	-0.140	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.883	-0.936	9.761	-1.036	-1.036	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.854	-0.921	12.999	-0.427	-0.427	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.002	0.004	16.130	0.049	0.049	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.869	0.931	17.740	0.369	0.369	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.810	0.878	18.353	0.283	0.283	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.018	-0.018	14.546	0.059	0.059	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.731	-0.821	18.836	-0.363	-0.363	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.003	-0.020	20.193	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.033	-0.020	21.757	0.017	0.017	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.755	0.851	20.976	0.399	0.399	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.788	-0.866	25.322	-0.275	-0.275	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.795	0.882	21.141	0.345	0.345	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.062	-0.024	28.339	0.018	0.018	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.948	0.976	27.881	0.186	0.186	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.030	-0.008	24.926	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.024	0.010	17.897	0.025	0.025	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.794	0.874	22.020	0.177	0.177	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.047	0.034	15.357	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.045	-0.013	20.223	0.013	0.013	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.012	0.007	14.329	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.030	-0.048	15.502	0.053	0.053	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.897	0.948	16.519	0.138	0.138	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.000	-0.006	12.544	0.061	0.061	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.845	-0.919	15.450	-0.215	-0.215	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.044	-0.013	13.129	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.038	0.038	9.459	0.033	0.033	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.902	0.934	5.498	-0.751	-0.751	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.027	0.005	6.342	-0.064	-0.064	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.026	-0.019	7.041	0.206	0.206	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.786	-0.892	10.392	-0.211	-0.211	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.797	-0.870	6.135	0.435	0.435	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.024	0.029	8.870	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.004	-0.023	9.521	0.136	0.136	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.032	-0.010	12.063	0.090	0.090	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.053	-0.033	7.819	0.142	0.142	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.076	-0.015	13.337	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.006	-0.015	16.211	0.044	0.044	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.014	-0.016	19.909	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.031	-0.016	22.676	0.020	0.020	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.010	0.032	16.583	0.029	0.029	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.806	0.868	18.918	0.356	0.356	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.003	-0.013	14.070	0.026	0.026	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.866	0.937	11.817	0.854	0.854	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.007	-0.006	9.838	-0.069	-0.069	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.002	-0.010	7.169	0.290	0.290	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.060	-0.033	5.318	-0.992	-0.996	-0.001	-0.019	0.024	0.000
77	A	77	SER	0	0.045	0.029	2.329	0.009	1.364	2.191	-1.397	-2.150	-0.014
78	A	78	PRO	0	0.094	0.046	4.253	0.165	0.277	-0.001	-0.029	-0.082	0.000
79	A	79	ASP	-1	-0.859	-0.921	4.875	0.298	0.298	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.105	-0.079	2.591	-0.515	0.044	4.355	-2.447	-2.467	-0.012
81	A	81	ALA	0	-0.048	-0.020	4.959	0.104	0.128	-0.001	-0.003	-0.019	0.000
82	A	82	TYR	0	-0.022	-0.037	8.418	0.216	0.216	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.039	0.040	9.245	0.140	0.140	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.024	-0.045	7.453	-0.225	-0.225	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.065	-0.051	11.216	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.818	-0.904	14.811	0.093	0.093	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.909	-0.967	17.315	0.025	0.025	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.098	-0.059	19.831	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.067	-0.012	18.687	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.028	-0.002	21.685	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.016	-0.007	24.431	0.018	0.018	0.000	0.000	0.000	0.000
92	A	92	ARG	0	0.015	0.019	28.204	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.043	0.023	31.536	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.005	-0.011	34.103	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.854	0.930	36.901	0.037	0.037	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.908	-0.963	38.601	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.035	-0.026	36.214	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.023	-0.008	32.970	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.021	-0.008	39.161	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.017	-0.003	42.396	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.062	-0.038	43.256	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.922	-0.952	43.075	-0.050	-0.050	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.930	-0.968	39.822	-0.069	-0.069	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.004	0.013	36.058	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.090	-0.057	35.160	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.010	-0.002	30.488	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.014	-0.003	28.514	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.038	-0.008	29.267	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.836	0.895	22.269	0.175	0.175	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.039	-0.025	28.710	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.041	-0.017	27.692	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.021	0.013	28.911	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.962	-0.981	29.123	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.026	-0.020	26.313	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.870	-0.930	25.907	0.017	0.017	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.069	-0.041	22.580	0.007	0.007	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.006	0.008	25.564	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.035	-0.015	27.926	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.010	0.006	23.761	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.027	-0.031	23.424	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.023	0.033	23.916	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.878	-0.938	24.828	-0.179	-0.179	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.014	0.021	27.197	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.026	0.013	24.377	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.010	-0.007	27.725	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.011	0.008	30.806	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	GLH	0	-0.105	-0.066	32.528	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.896	-0.949	36.652	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.895	-0.938	39.364	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	130	HIS	0	-0.013	-0.004	34.411	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.012	-0.012	32.734	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.029	-0.001	27.413	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.015	-0.019	27.951	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.761	-0.853	21.969	-0.114	-0.114	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.039	0.007	23.100	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.050	-0.028	17.523	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	137	HIS	0	0.001	0.000	15.735	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	MET	0	0.017	0.001	17.347	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.055	-0.035	13.650	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.007	0.014	12.689	-0.117	-0.117	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.003	-0.011	10.873	0.046	0.046	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.055	-0.011	10.876	-0.068	-0.068	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.028	-0.023	6.728	-0.639	-0.639	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.036	-0.025	8.383	0.308	0.308	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.011	-0.006	9.296	-0.379	-0.379	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.017	-0.004	11.431	0.207	0.207	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.791	-0.852	13.921	-0.487	-0.487	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.022	0.000	14.035	0.031	0.031	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.768	-0.866	16.927	-0.304	-0.304	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.002	0.015	18.049	0.019	0.019	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.018	-0.012	20.403	0.035	0.035	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.834	0.899	23.319	0.183	0.183	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.014	0.021	20.998	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.799	-0.874	24.069	-0.143	-0.143	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.033	0.024	25.489	-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)