FMO DATABASE

FMODB ID: 17JNZ

Calculation Name: 5L0W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5L0W

Chain ID: A

ChEMBL ID:

UniProt ID: G0SH41

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	OptHSide
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	162
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1338310.069346
FMO2-HF: Nuclear repulsion	1272469.594173
FMO2-HF: Total energy	-65840.475173
FMO2-MP2: Total energy	-66032.767397

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:23:ASN)

Summations of interaction energy for fragment #1(A:23:ASN)

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.
-4.296	-0.611	0.75	-1.585	-2.852	-0.006

Interaction energy analysis for fragmet #1(A:23:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.011

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	25	TYR	0	-0.019	-0.033	2.649	-2.878	0.257	0.751	-1.485	-2.401	-0.006
4	A	26	PHE	0	0.008	-0.005	5.693	0.120	0.120	0.000	0.000	0.000	0.000
5	A	27	GLN	0	-0.050	-0.039	8.846	0.014	0.014	0.000	0.000	0.000	0.000
6	A	28	GLY	0	0.046	0.033	8.840	0.139	0.139	0.000	0.000	0.000	0.000
7	A	29	SER	0	-0.002	-0.005	5.154	-0.317	-0.317	0.000	0.000	0.000	0.000
8	A	30	HIS	0	-0.013	-0.032	4.961	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	31	LEU	0	0.033	0.028	6.789	0.799	0.799	0.000	0.000	0.000	0.000
10	A	32	GLN	0	0.027	-0.007	9.288	0.256	0.256	0.000	0.000	0.000	0.000
11	A	33	ARG	1	0.897	0.945	4.139	-2.040	-1.855	-0.001	-0.024	-0.161	0.000
12	A	34	ASN	0	0.009	0.000	3.750	-0.277	0.088	0.000	-0.076	-0.290	0.000
13	A	35	ILE	0	-0.004	0.017	7.509	-0.391	-0.391	0.000	0.000	0.000	0.000
14	A	36	TYR	0	-0.053	-0.062	11.089	-0.190	-0.190	0.000	0.000	0.000	0.000
15	A	37	LEU	0	0.014	-0.007	6.894	-0.148	-0.148	0.000	0.000	0.000	0.000
16	A	38	SER	0	-0.019	-0.018	9.392	-0.141	-0.141	0.000	0.000	0.000	0.000
17	A	39	LEU	0	-0.065	-0.028	11.445	-0.217	-0.217	0.000	0.000	0.000	0.000
18	A	40	LEU	0	-0.052	-0.026	12.995	-0.127	-0.127	0.000	0.000	0.000	0.000
19	A	41	HIS	0	-0.060	-0.022	10.759	-0.169	-0.169	0.000	0.000	0.000	0.000
20	A	42	MET	0	-0.026	0.001	14.135	0.053	0.053	0.000	0.000	0.000	0.000
21	A	43	GLU	-1	-0.914	-0.957	14.441	0.354	0.354	0.000	0.000	0.000	0.000
22	A	44	PRO	0	-0.047	-0.027	17.525	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	45	GLU	-1	-0.957	-0.968	20.617	0.263	0.263	0.000	0.000	0.000	0.000
24	A	46	GLU	-1	-0.912	-0.954	22.196	0.118	0.118	0.000	0.000	0.000	0.000
25	A	47	GLY	0	-0.004	-0.019	24.269	0.001	0.001	0.000	0.000	0.000	0.000
26	A	48	GLN	0	-0.110	-0.072	26.265	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	49	GLU	-1	-0.935	-0.963	22.600	0.156	0.156	0.000	0.000	0.000	0.000
28	A	50	LYS	1	0.918	0.971	24.665	-0.147	-0.147	0.000	0.000	0.000	0.000
29	A	51	ALA	0	0.060	0.025	21.362	0.012	0.012	0.000	0.000	0.000	0.000
30	A	52	PRO	0	0.018	0.015	20.735	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	53	LYS	1	0.836	0.924	22.048	-0.273	-0.273	0.000	0.000	0.000	0.000
32	A	54	VAL	0	0.069	0.040	18.673	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	55	PRO	0	-0.033	-0.022	22.122	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	56	ASP	-1	-0.773	-0.906	22.218	0.319	0.319	0.000	0.000	0.000	0.000
35	A	57	SER	0	-0.071	-0.034	22.388	0.021	0.021	0.000	0.000	0.000	0.000
36	A	58	VAL	0	0.035	0.017	19.287	0.007	0.007	0.000	0.000	0.000	0.000
37	A	59	ILE	0	0.068	0.042	17.153	0.040	0.040	0.000	0.000	0.000	0.000
38	A	60	ARG	1	0.978	0.992	17.880	-0.241	-0.241	0.000	0.000	0.000	0.000
39	A	61	ALA	0	-0.008	-0.001	19.477	0.008	0.008	0.000	0.000	0.000	0.000
40	A	62	ALA	0	0.014	0.005	15.272	0.010	0.010	0.000	0.000	0.000	0.000
41	A	63	LEU	0	0.022	0.028	14.059	0.072	0.072	0.000	0.000	0.000	0.000
42	A	64	LEU	0	0.004	0.001	15.760	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	65	ARG	1	0.886	0.940	15.975	-0.491	-0.491	0.000	0.000	0.000	0.000
44	A	66	ARG	1	0.795	0.869	8.455	-0.697	-0.697	0.000	0.000	0.000	0.000
45	A	67	ALA	0	0.056	0.030	13.307	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	68	VAL	0	-0.047	-0.029	15.453	-0.048	-0.048	0.000	0.000	0.000	0.000
47	A	69	GLU	-1	-0.827	-0.881	11.336	0.544	0.544	0.000	0.000	0.000	0.000
48	A	70	ASP	-1	-0.797	-0.900	10.426	0.488	0.488	0.000	0.000	0.000	0.000
49	A	71	ILE	0	-0.053	-0.019	13.155	-0.068	-0.068	0.000	0.000	0.000	0.000
50	A	72	HIS	0	0.007	-0.001	16.086	-0.061	-0.061	0.000	0.000	0.000	0.000
51	A	73	ARG	1	0.823	0.904	8.133	-0.614	-0.614	0.000	0.000	0.000	0.000
52	A	74	ILE	0	0.029	0.009	13.965	-0.057	-0.057	0.000	0.000	0.000	0.000
53	A	75	ILE	0	0.013	0.005	15.218	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	76	GLN	0	0.018	0.039	15.642	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	77	ILE	0	-0.007	-0.002	12.721	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	78	ARG	1	0.847	0.899	16.610	-0.104	-0.104	0.000	0.000	0.000	0.000
57	A	79	THR	0	-0.023	-0.017	19.658	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	80	ALA	0	0.005	0.005	18.854	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	81	LYS	1	0.848	0.927	18.518	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	82	ALA	0	0.025	0.020	21.872	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	83	ALA	0	0.001	0.000	23.854	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	84	CYS	0	-0.094	-0.050	22.578	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	85	SER	0	0.050	0.012	24.657	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	86	THR	0	-0.025	-0.012	26.603	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	87	LEU	0	-0.021	-0.001	22.560	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	88	LEU	0	0.022	0.011	24.815	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	89	GLN	0	-0.055	-0.026	27.611	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	90	ARG	1	0.909	0.958	28.414	0.038	0.038	0.000	0.000	0.000	0.000
69	A	91	GLY	0	0.041	0.019	28.798	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	92	SER	0	0.047	0.014	26.912	0.001	0.001	0.000	0.000	0.000	0.000
71	A	93	VAL	0	0.023	0.025	24.208	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	94	GLY	0	0.011	0.009	23.455	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	95	ASP	-1	-0.856	-0.920	23.526	-0.061	-0.061	0.000	0.000	0.000	0.000
74	A	96	ASP	-1	-0.859	-0.935	19.515	-0.160	-0.160	0.000	0.000	0.000	0.000
75	A	97	LEU	0	-0.025	-0.013	18.251	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	98	TRP	0	0.018	0.010	18.696	0.004	0.004	0.000	0.000	0.000	0.000
77	A	99	GLN	0	-0.008	-0.034	18.761	0.015	0.015	0.000	0.000	0.000	0.000
78	A	100	ARG	1	0.833	0.924	13.987	0.246	0.246	0.000	0.000	0.000	0.000
79	A	101	PHE	0	-0.008	-0.009	14.291	0.003	0.003	0.000	0.000	0.000	0.000
80	A	102	LEU	0	-0.015	0.000	15.213	0.016	0.016	0.000	0.000	0.000	0.000
81	A	103	ARG	1	0.932	0.967	11.455	0.143	0.143	0.000	0.000	0.000	0.000
82	A	104	ALA	0	0.063	0.037	10.583	0.016	0.016	0.000	0.000	0.000	0.000
83	A	105	GLU	-1	-0.804	-0.883	11.021	0.056	0.056	0.000	0.000	0.000	0.000
84	A	106	LYS	1	0.783	0.876	12.980	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	107	GLU	-1	-0.865	-0.934	7.323	0.091	0.091	0.000	0.000	0.000	0.000
86	A	108	MET	0	-0.031	-0.011	8.732	0.017	0.017	0.000	0.000	0.000	0.000
87	A	109	GLU	-1	-0.840	-0.922	10.182	0.121	0.121	0.000	0.000	0.000	0.000
88	A	110	ASP	-1	-0.836	-0.903	9.488	0.153	0.153	0.000	0.000	0.000	0.000
89	A	111	GLU	-1	-0.764	-0.841	6.117	0.420	0.420	0.000	0.000	0.000	0.000
90	A	112	LEU	0	-0.014	-0.005	9.254	0.077	0.077	0.000	0.000	0.000	0.000
91	A	113	ARG	1	0.852	0.910	12.936	-0.101	-0.101	0.000	0.000	0.000	0.000
92	A	114	ASP	-1	-0.830	-0.896	10.080	0.510	0.510	0.000	0.000	0.000	0.000
93	A	115	VAL	0	0.015	0.002	11.343	0.029	0.029	0.000	0.000	0.000	0.000
94	A	116	VAL	0	-0.039	-0.014	13.604	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	117	MET	0	-0.039	-0.022	14.120	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	118	GLU	-1	-0.815	-0.882	12.699	0.512	0.512	0.000	0.000	0.000	0.000
97	A	119	ALA	0	-0.010	-0.012	16.026	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	120	ASN	0	-0.049	-0.035	18.877	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	121	ALA	0	0.006	0.012	18.407	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	122	LEU	0	-0.053	-0.012	17.857	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	123	VAL	0	-0.044	-0.036	21.387	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	124	PRO	0	0.041	0.020	23.962	0.001	0.001	0.000	0.000	0.000	0.000
103	A	125	GLY	0	0.041	0.027	24.439	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	126	TRP	0	-0.020	-0.008	20.152	0.003	0.003	0.000	0.000	0.000	0.000
105	A	127	GLY	0	0.026	0.002	20.348	0.008	0.008	0.000	0.000	0.000	0.000
106	A	128	GLN	0	-0.050	-0.028	21.024	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	129	ILE	0	-0.002	-0.014	23.593	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	130	ILE	0	-0.007	0.019	17.966	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	131	PHE	0	0.053	0.000	14.344	0.009	0.009	0.000	0.000	0.000	0.000
110	A	132	GLN	0	-0.026	0.006	20.365	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	133	SER	0	0.025	0.010	23.386	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	134	ALA	0	-0.016	-0.005	19.051	0.000	0.000	0.000	0.000	0.000	0.000
113	A	135	ASN	0	-0.032	-0.021	21.178	0.005	0.005	0.000	0.000	0.000	0.000
114	A	136	GLU	-1	-0.840	-0.915	22.421	0.143	0.143	0.000	0.000	0.000	0.000
115	A	137	ILE	0	-0.047	-0.013	22.230	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	138	ALA	0	-0.016	-0.004	20.634	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	139	ALA	0	0.038	0.019	22.631	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	140	ASN	0	-0.019	-0.020	25.840	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	141	LYS	1	0.805	0.887	22.591	-0.224	-0.224	0.000	0.000	0.000	0.000
120	A	142	VAL	0	0.049	0.015	23.787	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	143	LEU	0	-0.038	-0.011	26.291	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	144	ARG	1	0.855	0.913	28.744	-0.154	-0.154	0.000	0.000	0.000	0.000
123	A	145	ASP	-1	-0.765	-0.853	25.441	0.181	0.181	0.000	0.000	0.000	0.000
124	A	146	ARG	1	0.957	0.975	27.357	-0.114	-0.114	0.000	0.000	0.000	0.000
125	A	147	LEU	0	-0.023	-0.019	31.394	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	148	GLU	-1	-0.887	-0.929	31.504	0.104	0.104	0.000	0.000	0.000	0.000
127	A	149	GLU	-1	-0.950	-0.975	31.361	0.082	0.082	0.000	0.000	0.000	0.000
128	A	150	ILE	0	-0.072	-0.044	34.084	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	151	GLU	-1	-0.933	-0.973	36.861	0.086	0.086	0.000	0.000	0.000	0.000
130	A	152	ALA	0	-0.003	0.022	35.764	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	153	GLN	0	-0.084	-0.053	37.812	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	154	THR	0	0.012	-0.008	39.935	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	155	ALA	0	-0.005	0.005	42.421	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	156	ARG	1	0.908	0.941	37.629	-0.062	-0.062	0.000	0.000	0.000	0.000
135	A	157	ASP	-1	-0.791	-0.873	44.048	0.043	0.043	0.000	0.000	0.000	0.000
136	A	158	LYS	1	0.885	0.927	45.939	-0.047	-0.047	0.000	0.000	0.000	0.000
137	A	159	GLU	-1	-0.848	-0.901	46.904	0.032	0.032	0.000	0.000	0.000	0.000
138	A	160	TRP	0	0.033	0.016	47.906	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	161	TRP	0	0.004	-0.008	49.772	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	162	GLU	-1	-0.832	-0.913	51.964	0.035	0.035	0.000	0.000	0.000	0.000
141	A	163	LYS	1	0.795	0.881	49.555	-0.033	-0.033	0.000	0.000	0.000	0.000
142	A	164	ARG	1	0.880	0.960	53.603	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	165	ARG	1	0.851	0.907	55.458	-0.034	-0.034	0.000	0.000	0.000	0.000
144	A	166	ALA	0	0.030	0.022	57.823	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	167	THR	0	-0.015	-0.013	59.883	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	168	ILE	0	-0.101	-0.030	58.134	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	169	LYS	1	0.988	0.991	62.534	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	170	SER	0	0.015	0.004	65.159	0.001	0.001	0.000	0.000	0.000	0.000
149	A	171	GLU	-1	-0.775	-0.894	64.498	0.021	0.021	0.000	0.000	0.000	0.000
150	A	172	PHE	0	-0.078	-0.029	67.182	0.000	0.000	0.000	0.000	0.000	0.000
151	A	173	MET	0	0.006	0.005	69.152	0.000	0.000	0.000	0.000	0.000	0.000
152	A	174	LYS	1	0.826	0.904	66.855	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	175	GLU	-1	-0.975	-0.990	71.751	0.018	0.018	0.000	0.000	0.000	0.000
154	A	176	LEU	0	-0.033	0.006	75.243	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	177	ASP	-1	-0.891	-0.950	74.722	0.015	0.015	0.000	0.000	0.000	0.000
156	A	178	ALA	0	-0.104	-0.059	73.895	0.000	0.000	0.000	0.000	0.000	0.000
157	A	179	GLU	-1	-0.911	-0.960	75.912	0.012	0.012	0.000	0.000	0.000	0.000
158	A	180	GLU	-1	-0.959	-0.968	77.192	0.012	0.012	0.000	0.000	0.000	0.000
159	A	181	ALA	0	-0.051	-0.023	78.129	0.000	0.000	0.000	0.000	0.000	0.000
160	A	182	VAL	0	0.014	0.004	79.913	0.000	0.000	0.000	0.000	0.000	0.000
161	A	183	GLU	-1	-0.901	-0.918	82.683	0.006	0.006	0.000	0.000	0.000	0.000
162	A	184	LYS	1	0.854	0.898	84.288	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:ASN)