FMO DATABASE

FMODB ID: K3133

Calculation Name: 1E57-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1E57

Chain ID: A

ChEMBL ID:

UniProt ID: P36351

Base Structure: X-ray

Registration Date: 2023-06-21

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	160
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1392431.479816
FMO2-HF: Nuclear repulsion	1333376.10633
FMO2-HF: Total energy	-59055.373486
FMO2-MP2: Total energy	-59229.672916

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:29:SER)

Summations of interaction energy for fragment #1(A:29:SER)

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.
-12.533	-6.576	2.727	-3.646	-5.037	0.034

Interaction energy analysis for fragmet #1(A:29:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.067 / q_NPA : 0.030

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	31	ALA	0	-0.015	0.016	3.399	0.146	1.980	0.026	-0.944	-0.915	0.002
4	A	32	ILE	0	0.050	0.034	5.775	-0.408	-0.408	0.000	0.000	0.000	0.000
5	A	33	VAL	0	-0.024	-0.033	8.544	-0.018	-0.018	0.000	0.000	0.000	0.000
6	A	34	LEU	0	0.036	0.020	12.184	0.035	0.035	0.000	0.000	0.000	0.000
7	A	35	PRO	0	-0.007	-0.010	14.540	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	36	PHE	0	0.003	0.008	17.958	0.047	0.047	0.000	0.000	0.000	0.000
9	A	37	GLN	0	-0.011	-0.035	20.592	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	38	PHE	0	-0.024	-0.005	22.496	0.018	0.018	0.000	0.000	0.000	0.000
11	A	39	GLU	-1	-0.746	-0.846	26.678	0.033	0.033	0.000	0.000	0.000	0.000
12	A	40	ALA	0	-0.033	0.004	29.072	0.011	0.011	0.000	0.000	0.000	0.000
13	A	41	THR	0	-0.016	-0.036	29.978	0.008	0.008	0.000	0.000	0.000	0.000
14	A	42	THR	0	0.027	0.020	33.657	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	43	PHE	0	-0.030	-0.019	34.633	0.000	0.000	0.000	0.000	0.000	0.000
16	A	44	GLY	0	-0.024	-0.022	38.970	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	45	THR	0	-0.024	0.002	41.865	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	46	ALA	0	0.072	0.020	43.557	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	47	GLU	-1	-0.854	-0.902	43.501	0.023	0.023	0.000	0.000	0.000	0.000
20	A	48	THR	0	-0.039	-0.007	38.059	0.004	0.004	0.000	0.000	0.000	0.000
21	A	49	ALA	0	0.017	-0.022	38.821	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	50	ALA	0	-0.021	0.005	34.025	0.005	0.005	0.000	0.000	0.000	0.000
23	A	51	GLN	0	0.041	0.006	31.298	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	52	VAL	0	0.005	0.014	27.758	0.010	0.010	0.000	0.000	0.000	0.000
25	A	53	SER	0	0.023	0.012	24.061	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	54	LEU	0	0.014	-0.013	20.470	0.018	0.018	0.000	0.000	0.000	0.000
27	A	55	GLN	0	-0.046	-0.018	18.122	0.018	0.018	0.000	0.000	0.000	0.000
28	A	56	THR	0	-0.012	-0.013	20.421	0.030	0.030	0.000	0.000	0.000	0.000
29	A	57	ALA	0	0.018	0.019	22.362	0.002	0.002	0.000	0.000	0.000	0.000
30	A	58	ASP	-1	-0.783	-0.871	21.752	0.269	0.269	0.000	0.000	0.000	0.000
31	A	59	PRO	0	0.017	0.004	21.373	0.035	0.035	0.000	0.000	0.000	0.000
32	A	60	ILE	0	0.040	0.026	17.125	0.028	0.028	0.000	0.000	0.000	0.000
33	A	61	THR	0	0.011	0.024	17.031	0.082	0.082	0.000	0.000	0.000	0.000
34	A	62	LYS	1	0.786	0.858	17.017	-0.193	-0.193	0.000	0.000	0.000	0.000
35	A	63	LEU	0	-0.015	0.018	15.392	0.041	0.041	0.000	0.000	0.000	0.000
36	A	64	THR	0	-0.047	-0.048	12.746	0.088	0.088	0.000	0.000	0.000	0.000
37	A	65	ALA	0	0.021	0.015	12.128	0.182	0.182	0.000	0.000	0.000	0.000
38	A	66	PRO	0	-0.001	-0.001	11.031	0.085	0.085	0.000	0.000	0.000	0.000
39	A	67	TYR	0	0.021	0.017	6.284	0.283	0.283	0.000	0.000	0.000	0.000
40	A	68	ARG	1	0.926	0.951	7.334	-1.608	-1.608	0.000	0.000	0.000	0.000
41	A	69	HIS	0	0.023	-0.011	5.442	-0.090	-0.090	0.000	0.000	0.000	0.000
42	A	70	ALA	0	0.043	0.021	8.261	0.273	0.273	0.000	0.000	0.000	0.000
43	A	71	GLN	0	-0.019	-0.002	9.455	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	72	ILE	0	-0.005	0.007	12.692	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	73	VAL	0	-0.035	-0.020	13.766	-0.071	-0.071	0.000	0.000	0.000	0.000
46	A	74	GLU	-1	-0.829	-0.895	16.691	-0.171	-0.171	0.000	0.000	0.000	0.000
47	A	75	CYS	0	-0.045	-0.042	20.314	0.037	0.037	0.000	0.000	0.000	0.000
48	A	76	LYS	1	0.843	0.916	22.891	0.065	0.065	0.000	0.000	0.000	0.000
49	A	77	ALA	0	0.046	0.043	26.603	0.016	0.016	0.000	0.000	0.000	0.000
50	A	78	ILE	0	-0.023	-0.013	29.174	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	79	LEU	0	0.007	-0.008	31.937	0.007	0.007	0.000	0.000	0.000	0.000
52	A	80	THR	0	0.012	0.000	34.766	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	81	PRO	0	0.035	0.012	37.451	0.005	0.005	0.000	0.000	0.000	0.000
54	A	82	THR	0	-0.055	-0.045	40.169	0.000	0.000	0.000	0.000	0.000	0.000
55	A	83	ASP	-1	-0.952	-0.980	42.209	0.011	0.011	0.000	0.000	0.000	0.000
56	A	84	LEU	0	0.050	0.046	45.056	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	85	ALA	0	0.024	0.022	45.010	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	86	VAL	0	-0.032	-0.049	47.177	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	87	SER	0	-0.016	-0.007	50.203	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	88	ASN	0	-0.049	-0.019	48.345	0.000	0.000	0.000	0.000	0.000	0.000
61	A	89	PRO	0	0.006	0.032	48.074	0.002	0.002	0.000	0.000	0.000	0.000
62	A	90	LEU	0	-0.024	-0.013	43.142	0.001	0.001	0.000	0.000	0.000	0.000
63	A	91	THR	0	-0.001	-0.003	44.393	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	92	VAL	0	-0.015	0.002	38.683	0.004	0.004	0.000	0.000	0.000	0.000
65	A	93	TYR	0	-0.024	-0.014	39.231	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	94	LEU	0	0.032	0.010	32.932	0.005	0.005	0.000	0.000	0.000	0.000
67	A	95	ALA	0	0.021	0.006	33.156	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	96	TRP	0	0.000	-0.002	25.522	0.012	0.012	0.000	0.000	0.000	0.000
69	A	97	VAL	0	-0.022	-0.005	28.412	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	98	PRO	0	0.076	0.032	25.090	0.008	0.008	0.000	0.000	0.000	0.000
71	A	99	ALA	0	0.002	-0.005	24.169	0.007	0.007	0.000	0.000	0.000	0.000
72	A	100	ASN	0	-0.009	0.007	26.069	0.001	0.001	0.000	0.000	0.000	0.000
73	A	101	SER	0	0.060	0.024	28.891	0.000	0.000	0.000	0.000	0.000	0.000
74	A	102	PRO	0	-0.001	0.005	31.869	0.007	0.007	0.000	0.000	0.000	0.000
75	A	103	ALA	0	-0.008	-0.006	33.284	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	104	THR	0	0.031	0.010	35.308	0.005	0.005	0.000	0.000	0.000	0.000
77	A	105	PRO	0	0.000	-0.007	36.014	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	106	THR	0	0.015	0.021	38.082	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	107	GLN	0	-0.012	-0.009	40.253	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	108	ILE	0	0.045	0.029	35.754	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	109	LEU	0	0.003	0.010	37.941	0.000	0.000	0.000	0.000	0.000	0.000
82	A	110	ARG	1	0.873	0.926	39.596	0.002	0.002	0.000	0.000	0.000	0.000
83	A	111	VAL	0	-0.049	-0.013	34.016	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	112	TYR	0	0.049	0.015	32.817	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	113	GLY	0	0.019	0.010	33.105	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	114	GLY	0	-0.053	-0.020	33.922	0.002	0.002	0.000	0.000	0.000	0.000
87	A	115	GLN	0	-0.024	-0.017	34.655	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	116	SER	0	-0.015	-0.018	38.131	0.006	0.006	0.000	0.000	0.000	0.000
89	A	117	PHE	0	0.035	0.024	36.985	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	118	VAL	0	0.022	0.013	42.415	0.004	0.004	0.000	0.000	0.000	0.000
91	A	119	LEU	0	0.006	-0.002	40.656	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	120	GLY	0	0.063	0.034	44.915	0.001	0.001	0.000	0.000	0.000	0.000
93	A	121	GLY	0	0.001	0.009	47.294	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	122	ALA	0	0.006	-0.008	47.416	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	123	ILE	0	0.002	0.000	42.672	0.001	0.001	0.000	0.000	0.000	0.000
96	A	124	SER	0	0.029	0.000	42.821	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	125	ALA	0	0.001	0.001	41.944	0.002	0.002	0.000	0.000	0.000	0.000
98	A	126	ALA	0	-0.018	0.017	41.267	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	127	LYS	1	0.894	0.930	35.872	0.044	0.044	0.000	0.000	0.000	0.000
100	A	128	THR	0	-0.028	-0.011	34.722	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	129	ILE	0	-0.020	-0.005	35.685	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	130	GLU	-1	-0.835	-0.902	29.837	-0.074	-0.074	0.000	0.000	0.000	0.000
103	A	131	VAL	0	0.033	0.019	31.165	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	132	PRO	0	0.018	0.011	27.436	0.007	0.007	0.000	0.000	0.000	0.000
105	A	133	LEU	0	-0.016	0.001	22.136	0.004	0.004	0.000	0.000	0.000	0.000
106	A	134	ASN	0	0.021	0.004	24.665	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	135	LEU	0	0.010	0.000	18.477	0.010	0.010	0.000	0.000	0.000	0.000
108	A	136	ASP	-1	-0.865	-0.913	21.199	-0.235	-0.235	0.000	0.000	0.000	0.000
109	A	137	SER	0	-0.079	-0.047	23.361	0.013	0.013	0.000	0.000	0.000	0.000
110	A	138	VAL	0	-0.040	-0.013	21.568	0.020	0.020	0.000	0.000	0.000	0.000
111	A	139	ASN	0	0.025	0.020	17.176	-0.052	-0.052	0.000	0.000	0.000	0.000
112	A	140	ARG	1	0.885	0.912	15.171	0.309	0.309	0.000	0.000	0.000	0.000
113	A	141	MET	0	-0.049	-0.041	10.669	0.016	0.016	0.000	0.000	0.000	0.000
114	A	142	LEU	0	0.017	0.036	14.312	0.040	0.040	0.000	0.000	0.000	0.000
115	A	143	LYS	1	0.884	0.936	11.909	-0.866	-0.866	0.000	0.000	0.000	0.000
116	A	144	ASP	-1	-0.799	-0.862	10.187	0.416	0.416	0.000	0.000	0.000	0.000
117	A	145	SER	0	-0.072	-0.067	10.716	0.088	0.088	0.000	0.000	0.000	0.000
118	A	146	VAL	0	0.014	0.017	12.705	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	147	THR	0	-0.001	0.002	16.284	0.014	0.014	0.000	0.000	0.000	0.000
120	A	148	TYR	0	-0.020	-0.028	13.247	-0.055	-0.055	0.000	0.000	0.000	0.000
121	A	149	THR	0	0.036	0.012	19.328	0.012	0.012	0.000	0.000	0.000	0.000
122	A	150	ASP	-1	-0.880	-0.948	21.244	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	151	THR	0	-0.010	0.003	20.127	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	152	PRO	0	0.011	0.007	20.276	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	153	LYS	1	0.803	0.909	23.454	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	154	LEU	0	0.014	0.025	26.783	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	155	LEU	0	-0.034	-0.025	29.396	0.010	0.010	0.000	0.000	0.000	0.000
128	A	156	ALA	0	0.035	0.008	33.108	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	157	TYR	0	-0.058	-0.067	36.098	0.004	0.004	0.000	0.000	0.000	0.000
130	A	158	SER	0	-0.026	-0.021	39.820	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	159	ARG	1	0.984	0.984	42.717	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	160	ALA	0	-0.049	-0.010	44.635	0.001	0.001	0.000	0.000	0.000	0.000
133	A	161	PRO	0	0.034	0.027	46.597	0.002	0.002	0.000	0.000	0.000	0.000
134	A	162	THR	0	-0.018	-0.017	50.413	0.000	0.000	0.000	0.000	0.000	0.000
135	A	163	ASN	0	0.016	-0.006	51.671	0.001	0.001	0.000	0.000	0.000	0.000
136	A	164	PRO	0	0.020	0.027	48.595	0.000	0.000	0.000	0.000	0.000	0.000
137	A	165	SER	0	0.031	0.030	47.760	0.001	0.001	0.000	0.000	0.000	0.000
138	A	166	LYS	1	0.933	0.965	46.311	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	167	ILE	0	0.014	0.004	43.119	0.003	0.003	0.000	0.000	0.000	0.000
140	A	168	PRO	0	0.014	0.014	39.345	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	169	THR	0	0.019	0.029	41.628	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	170	ALA	0	0.011	-0.007	38.708	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	171	SER	0	-0.075	-0.055	33.525	0.001	0.001	0.000	0.000	0.000	0.000
144	A	172	ILE	0	-0.034	-0.018	32.157	0.005	0.005	0.000	0.000	0.000	0.000
145	A	173	GLN	0	0.012	0.011	28.799	0.005	0.005	0.000	0.000	0.000	0.000
146	A	174	ILE	0	-0.013	-0.003	24.422	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	175	SER	0	0.004	0.003	23.807	0.012	0.012	0.000	0.000	0.000	0.000
148	A	176	GLY	0	0.054	0.026	20.964	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	177	ARG	1	0.843	0.914	16.487	0.136	0.136	0.000	0.000	0.000	0.000
150	A	178	ILE	0	0.006	0.005	12.888	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	179	ARG	1	0.885	0.940	8.403	1.166	1.166	0.000	0.000	0.000	0.000
152	A	180	LEU	0	0.018	0.007	8.091	-0.056	-0.056	0.000	0.000	0.000	0.000
153	A	181	SER	0	-0.018	-0.014	2.651	-1.177	0.255	0.856	-0.979	-1.309	0.009
154	A	182	LYS	1	0.845	0.928	2.270	-7.589	-5.802	1.695	-1.387	-2.094	0.019
155	A	183	PRO	0	0.038	0.015	3.115	-3.169	-2.265	0.150	-0.336	-0.719	0.004
156	A	184	MET	0	-0.033	0.000	6.176	-0.224	-0.224	0.000	0.000	0.000	0.000
157	A	185	LEU	0	0.015	0.015	9.561	-0.165	-0.165	0.000	0.000	0.000	0.000
158	A	186	ILE	0	0.005	-0.006	12.866	-0.087	-0.087	0.000	0.000	0.000	0.000
159	A	187	ALA	0	-0.002	-0.013	15.400	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	188	ASN	0	0.006	0.031	15.432	-0.068	-0.068	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:SER)