FMO DATABASE

FMODB ID: 1N57Z

Calculation Name: 5JLY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JLY

Chain ID: A

ChEMBL ID:

UniProt ID: Q75UG3

Base Structure: X-ray

Registration Date: 2023-09-22

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	167
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1728560.309493
FMO2-HF: Nuclear repulsion	1662676.628245
FMO2-HF: Total energy	-65883.681249
FMO2-MP2: Total energy	-66075.705039

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:MET)

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

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.
-4.716	-1.678	4.084	-1.449	-5.672	-0.02

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.005

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	LEU	0	0.009	0.014	2.441	-1.447	-0.032	2.507	-0.648	-3.275	-0.016
4	A	4	ILE	0	0.001	-0.009	4.143	-0.020	0.160	0.000	-0.030	-0.150	0.000
5	A	5	PRO	0	0.016	0.008	6.899	0.272	0.272	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.014	-0.018	10.151	0.033	0.033	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.925	0.969	7.050	0.046	0.046	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.006	0.003	7.984	-0.082	-0.082	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.007	0.010	7.560	0.251	0.251	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.019	0.010	4.831	0.069	0.069	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.875	-0.923	7.401	0.393	0.393	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.009	-0.007	9.611	0.081	0.081	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.021	0.014	11.866	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.033	0.010	14.769	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.069	-0.028	17.363	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.063	0.028	20.038	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.041	-0.011	21.696	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.021	-0.037	23.375	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.896	-0.942	26.862	0.022	0.022	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.069	-0.030	29.553	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.892	-0.932	29.370	0.040	0.040	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.064	-0.048	25.752	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.961	0.976	25.011	-0.080	-0.080	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.966	-0.979	20.079	0.244	0.244	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.025	0.004	16.909	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.039	-0.004	16.233	0.067	0.067	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.019	0.025	12.051	-0.042	-0.042	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.922	0.937	15.224	-0.625	-0.625	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.873	-0.929	17.966	0.213	0.213	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.065	-0.033	18.163	-0.051	-0.051	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.010	0.003	19.665	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.033	-0.021	20.538	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.873	0.928	21.388	-0.100	-0.100	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.001	-0.002	18.911	0.016	0.016	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	-0.004	15.881	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.011	0.009	16.100	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.005	0.010	10.923	0.012	0.012	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.045	-0.036	13.417	-0.067	-0.067	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.041	0.018	9.579	0.012	0.012	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.045	-0.018	13.667	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.012	-0.013	15.193	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.028	-0.014	16.877	0.025	0.025	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.668	-0.853	20.137	-0.115	-0.115	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.027	0.060	22.914	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.136	-0.107	23.548	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.009	-0.005	25.905	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.003	-0.022	25.726	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.072	-0.026	22.700	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.135	0.081	23.591	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.013	-0.022	25.811	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.732	-0.838	19.435	-0.269	-0.269	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.023	0.014	21.020	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.026	-0.014	23.344	0.015	0.015	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.007	0.000	25.076	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.001	-0.012	20.528	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.020	-0.001	24.663	0.017	0.017	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.855	-0.947	26.803	-0.057	-0.057	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.897	-0.938	27.335	-0.067	-0.067	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.013	-0.006	26.398	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.917	-0.967	27.929	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.016	0.004	28.097	0.008	0.008	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.021	0.010	22.088	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.928	0.959	26.132	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.039	-0.009	28.203	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.825	0.919	25.283	0.062	0.062	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.001	0.010	25.326	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.063	-0.019	21.193	0.013	0.013	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.059	-0.021	20.721	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.040	0.010	19.796	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.012	-0.013	16.874	0.016	0.016	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.031	0.030	17.027	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.081	-0.029	14.099	0.035	0.035	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.067	0.001	14.906	-0.051	-0.051	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.016	-0.017	13.744	0.024	0.024	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.816	-0.852	15.353	-0.140	-0.140	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.023	-0.023	18.774	0.030	0.030	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.992	0.983	21.311	-0.079	-0.079	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.013	-0.025	22.956	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.015	0.022	23.050	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.061	0.022	18.682	0.022	0.022	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.037	-0.009	24.270	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.013	0.011	27.601	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	TRP	0	0.035	0.018	22.314	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.080	-0.055	27.363	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.927	0.967	29.515	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.015	0.035	30.524	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.809	-0.922	32.316	-0.055	-0.055	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.842	0.903	30.943	0.059	0.059	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.899	0.951	33.299	0.051	0.051	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.000	0.006	34.673	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.013	0.025	31.086	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.024	-0.015	29.269	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.014	-0.003	24.773	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.099	-0.049	29.155	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.916	-0.946	31.225	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.052	-0.035	24.117	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.944	0.980	28.226	0.031	0.031	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.031	-0.016	21.597	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.006	-0.006	21.185	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.005	0.020	20.655	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.017	-0.002	14.479	0.020	0.020	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.002	-0.002	17.307	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.792	-0.904	11.529	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.015	0.012	14.539	-0.053	-0.053	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.039	-0.024	13.920	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.890	0.957	10.782	0.245	0.245	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.044	-0.026	9.262	-0.114	-0.114	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.062	0.028	7.861	0.044	0.044	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.027	0.003	7.745	0.027	0.027	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.912	0.964	5.184	0.248	0.248	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.044	-0.015	3.234	-2.624	-1.823	0.031	-0.296	-0.536	-0.002
112	A	112	TYR	0	-0.063	-0.052	3.250	0.365	1.422	0.059	-0.460	-0.655	-0.004
113	A	113	GLY	0	-0.024	-0.015	2.266	-1.360	-0.894	1.372	-0.954	-0.884	0.002
114	A	114	VAL	0	-0.003	0.007	2.978	1.071	0.190	0.115	0.939	-0.172	0.000
115	A	115	LEU	0	-0.072	-0.043	6.270	0.424	0.424	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.769	-0.872	8.215	-0.885	-0.885	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.966	-0.996	9.440	-0.944	-0.944	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.983	-0.980	11.322	-0.450	-0.450	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.938	-0.955	14.336	-0.278	-0.278	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.096	-0.032	13.526	0.060	0.060	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.011	-0.034	13.728	0.030	0.030	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.024	0.017	10.751	-0.092	-0.092	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.046	0.010	9.159	0.132	0.132	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.807	0.900	11.793	0.390	0.390	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.020	0.021	10.230	-0.052	-0.052	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.041	-0.031	11.213	0.122	0.122	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.037	0.012	7.029	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.012	0.017	12.338	0.073	0.073	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.015	-0.009	11.653	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.808	-0.902	14.389	0.055	0.055	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.043	0.049	16.871	0.050	0.050	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.938	0.963	17.261	-0.122	-0.122	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.025	0.013	14.535	0.049	0.049	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.053	-0.017	11.891	0.111	0.111	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.025	0.011	7.314	-0.060	-0.060	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.811	0.884	11.036	-0.063	-0.063	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.003	0.000	12.930	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.007	0.008	7.733	0.038	0.038	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.008	0.003	11.071	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.003	-0.015	7.898	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.074	-0.022	11.307	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.805	-0.917	13.602	-0.581	-0.581	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.844	0.913	13.420	0.630	0.630	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.015	-0.007	16.826	0.044	0.044	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.003	0.015	18.961	0.039	0.039	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.013	0.007	18.387	-0.034	-0.034	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.746	0.839	14.591	0.335	0.335	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.031	0.027	20.018	0.028	0.028	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.066	0.026	22.028	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.849	-0.930	24.148	-0.114	-0.114	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.844	-0.894	20.590	-0.223	-0.223	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.024	-0.029	19.089	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.020	-0.006	21.205	0.015	0.015	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.859	0.914	21.532	0.209	0.209	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.045	-0.029	17.916	0.007	0.007	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.005	-0.008	20.023	0.014	0.014	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.802	-0.891	22.242	-0.054	-0.054	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.041	-0.017	22.585	0.010	0.010	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.024	-0.020	16.902	0.007	0.007	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.025	-0.024	21.571	0.012	0.012	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.039	-0.015	24.242	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.021	-0.027	21.967	0.008	0.008	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.921	-0.948	22.605	0.049	0.049	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.880	0.947	24.008	0.020	0.020	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.056	-0.032	27.293	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.018	0.011	25.704	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-1.015	-0.985	26.445	-0.049	-0.049	0.000	0.000	0.000	0.000

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