FMO DATABASE

FMODB ID: N9RKQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1359070.551732
FMO2-HF: Nuclear repulsion	1297810.197149
FMO2-HF: Total energy	-61260.354583
FMO2-MP2: Total energy	-61436.767621

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.
-5.079	-3.757	13.737	-7.338	-7.721	-0.029

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 : 0.042 / q_NPA : -0.003

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	-0.036	-0.005	3.854	0.953	2.336	-0.016	-0.742	-0.625	0.002
4	A	4	VAL	0	0.017	0.007	7.094	-0.511	-0.511	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.787	-0.874	10.417	0.423	0.423	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.031	-0.020	13.495	-0.090	-0.090	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.024	-0.005	16.776	0.017	0.017	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.013	-0.009	19.367	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.001	-0.001	20.809	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.067	0.035	22.002	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.810	-0.878	23.125	0.037	0.037	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.007	0.006	22.095	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.840	0.913	23.149	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.036	-0.051	23.341	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.004	0.003	17.108	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.018	0.021	16.761	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.836	0.915	18.472	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.918	0.945	18.093	0.095	0.095	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.013	-0.001	19.421	0.015	0.015	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.013	0.006	21.323	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.015	-0.007	21.000	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.034	0.016	18.541	0.021	0.021	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.053	-0.035	20.554	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.012	0.000	17.578	0.015	0.015	0.000	0.000	0.000	0.000
25	A	25	HIS	0	0.041	0.035	20.887	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.015	-0.045	17.009	0.010	0.010	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.038	-0.034	17.858	0.029	0.029	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.020	0.027	15.262	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.021	-0.021	14.568	0.068	0.068	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.034	0.019	13.196	-0.095	-0.095	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.851	-0.914	9.652	-0.342	-0.342	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.865	-0.928	12.801	-0.180	-0.180	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.008	-0.001	15.740	0.040	0.040	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.846	0.925	17.419	0.263	0.263	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.824	0.894	17.849	0.126	0.126	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.004	-0.004	13.832	0.017	0.017	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.750	-0.828	17.920	-0.293	-0.293	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.033	-0.046	19.501	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.005	-0.003	21.233	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.767	0.858	20.865	0.141	0.141	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.782	-0.851	24.826	-0.142	-0.142	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.840	0.895	20.933	0.245	0.245	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.073	-0.026	27.400	0.013	0.013	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.954	0.977	27.205	0.136	0.136	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.035	-0.009	24.398	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.017	0.011	17.628	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.817	0.881	21.432	0.124	0.124	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.035	0.029	14.947	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.050	-0.014	19.668	0.023	0.023	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.005	0.005	15.190	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.016	-0.027	15.100	0.037	0.037	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.884	0.945	16.131	0.212	0.212	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.025	-0.022	13.024	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.835	-0.908	14.817	-0.244	-0.244	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.045	-0.018	12.857	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.029	0.032	8.696	0.014	0.014	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.891	0.932	5.328	0.300	0.300	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.034	0.005	6.041	0.064	0.064	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.022	-0.012	6.628	0.407	0.407	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.761	-0.874	10.286	-0.152	-0.152	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.798	-0.869	5.168	0.209	0.320	-0.001	-0.002	-0.107	0.000
62	A	62	GLY	0	0.034	0.031	8.612	0.190	0.190	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.015	-0.019	9.258	0.148	0.148	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.037	-0.009	11.982	0.064	0.064	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.065	-0.035	7.935	0.144	0.144	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.077	-0.015	13.366	0.015	0.015	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.003	-0.019	16.212	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.023	-0.008	19.997	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.022	-0.010	22.747	0.015	0.015	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.037	0.014	16.889	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.837	0.880	18.725	0.047	0.047	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.022	-0.019	13.996	0.047	0.047	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.854	0.928	11.129	-0.205	-0.205	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.005	-0.009	9.477	0.111	0.111	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.008	-0.001	6.762	-0.199	-0.199	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.034	-0.019	4.846	0.010	0.055	-0.001	-0.040	-0.004	0.000
77	A	77	SER	0	0.013	-0.007	2.157	-2.760	-3.209	5.027	-2.128	-2.451	-0.019
78	A	78	PRO	0	0.060	0.016	4.058	-0.110	0.023	-0.001	-0.033	-0.100	0.000
79	A	79	ASP	-1	-0.847	-0.900	3.543	-4.752	-3.793	0.019	-0.434	-0.544	-0.003
80	A	80	TYR	0	-0.090	-0.049	2.546	0.682	-0.180	8.711	-3.942	-3.907	-0.009
81	A	81	ALA	0	-0.026	-0.015	4.431	0.485	0.487	-0.001	-0.017	0.017	0.000
82	A	82	TYR	0	0.006	-0.012	7.720	0.249	0.249	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.023	0.031	8.957	0.177	0.177	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.021	-0.028	10.090	-0.099	-0.099	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.003	-0.003	12.466	0.041	0.041	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.040	-0.035	16.298	0.009	0.009	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.023	0.001	18.896	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.828	-0.895	21.557	-0.209	-0.209	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.023	-0.003	18.775	0.013	0.013	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.056	-0.014	21.960	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.049	-0.028	24.965	0.019	0.019	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.014	-0.010	28.501	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.005	0.005	29.641	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.047	-0.035	34.809	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.818	0.850	37.723	0.081	0.081	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.755	0.858	38.542	0.088	0.088	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.783	-0.875	35.435	-0.097	-0.097	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.023	-0.008	34.924	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.045	-0.032	37.721	0.008	0.008	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.910	-0.934	35.682	-0.112	-0.112	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.051	-0.040	38.650	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.025	-0.018	40.292	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.819	-0.866	39.949	-0.081	-0.081	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.001	0.003	35.681	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.938	-0.972	34.471	-0.103	-0.103	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.039	-0.032	29.713	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.037	-0.017	27.589	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.003	0.012	28.026	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.058	-0.032	25.537	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	MET	0	0.034	0.035	28.533	0.010	0.010	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.008	-0.007	28.060	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.025	0.009	28.707	0.011	0.011	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.019	-0.009	28.900	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.019	0.021	26.071	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.024	-0.031	27.300	0.012	0.012	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.888	-0.914	25.870	-0.163	-0.163	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.025	-0.012	28.651	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.107	-0.068	26.583	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.912	-0.967	28.044	-0.138	-0.138	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.045	-0.018	23.884	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.011	-0.010	22.633	0.012	0.012	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.043	0.014	23.923	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.067	-0.031	23.234	0.013	0.013	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.018	0.018	26.115	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.812	0.877	20.853	0.255	0.255	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.833	-0.896	28.408	-0.126	-0.126	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.027	0.011	31.980	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.047	-0.011	33.623	0.011	0.011	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.018	-0.017	37.327	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.831	-0.903	40.248	-0.084	-0.084	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.012	0.001	35.258	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.021	0.015	32.388	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.044	-0.048	28.239	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.011	-0.005	27.333	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.785	-0.869	22.031	-0.287	-0.287	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.047	0.021	22.620	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.067	-0.031	17.863	-0.059	-0.059	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.052	0.030	14.977	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.009	-0.007	16.500	-0.033	-0.033	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.024	-0.008	13.175	0.012	0.012	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.003	0.010	12.233	-0.138	-0.138	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.040	-0.035	11.278	0.087	0.087	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.095	-0.044	11.036	0.095	0.095	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.029	-0.029	6.079	-0.354	-0.354	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.063	-0.022	7.937	0.318	0.318	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.024	0.002	8.761	-0.094	-0.094	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.005	0.000	10.669	0.076	0.076	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.758	-0.829	13.519	-0.073	-0.073	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.025	-0.003	13.716	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.812	-0.889	16.637	-0.040	-0.040	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.008	0.011	17.897	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.018	-0.006	20.222	0.022	0.022	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.840	0.901	23.276	0.083	0.083	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.009	0.017	20.101	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.800	-0.871	24.042	-0.081	-0.081	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.044	0.032	25.169	-0.003	-0.003	0.000	0.000	0.000	0.000

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