FMO DATABASE

FMODB ID: N9N3Q

Calculation Name: 5U50-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5U50

Chain ID: D

ChEMBL ID:

UniProt ID: G9I821

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1783991.682747
FMO2-HF: Nuclear repulsion	1714745.468423
FMO2-HF: Total energy	-69246.214324
FMO2-MP2: Total energy	-69448.406416

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(D:8:PRO)

Summations of interaction energy for fragment #1(D:8:PRO)

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.
-20.311	-15.944	9.659	-6.773	-7.255	-0.056

Interaction energy analysis for fragmet #1(D:8:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.026

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	D	10	ASP	-1	-0.857	-0.923	1.899	-15.099	-13.194	9.502	-6.075	-5.332	-0.059
4	D	11	ARG	1	0.967	0.987	2.902	-5.109	-3.485	0.153	-0.515	-1.263	0.003
5	D	12	ILE	0	-0.007	-0.001	4.433	-0.727	-0.328	-0.001	-0.116	-0.282	0.000
6	D	13	ASN	0	0.008	-0.008	6.347	0.264	0.264	0.000	0.000	0.000	0.000
7	D	14	ASP	-1	-0.960	-0.977	7.392	1.077	1.077	0.000	0.000	0.000	0.000
8	D	15	PHE	0	-0.015	-0.008	8.564	-0.059	-0.059	0.000	0.000	0.000	0.000
9	D	16	LEU	0	-0.028	-0.018	10.282	-0.083	-0.083	0.000	0.000	0.000	0.000
10	D	17	ASP	-1	-0.862	-0.919	12.323	-0.070	-0.070	0.000	0.000	0.000	0.000
11	D	18	HIS	0	-0.043	-0.036	14.079	0.025	0.025	0.000	0.000	0.000	0.000
12	D	19	LEU	0	0.040	0.039	13.759	0.024	0.024	0.000	0.000	0.000	0.000
13	D	20	ASN	0	0.013	-0.009	16.842	-0.040	-0.040	0.000	0.000	0.000	0.000
14	D	21	LEU	0	-0.017	-0.006	19.121	0.022	0.022	0.000	0.000	0.000	0.000
15	D	22	GLY	0	-0.025	0.000	22.350	-0.007	-0.007	0.000	0.000	0.000	0.000
16	D	23	GLU	-1	-0.913	-0.962	25.680	0.053	0.053	0.000	0.000	0.000	0.000
17	D	24	ARG	1	0.766	0.844	22.862	-0.056	-0.056	0.000	0.000	0.000	0.000
18	D	25	THR	0	-0.015	-0.004	20.201	0.022	0.022	0.000	0.000	0.000	0.000
19	D	26	ILE	0	-0.018	-0.011	16.028	-0.027	-0.027	0.000	0.000	0.000	0.000
20	D	27	LYS	1	0.840	0.913	16.568	0.090	0.090	0.000	0.000	0.000	0.000
21	D	28	GLY	0	0.003	-0.007	13.674	-0.007	-0.007	0.000	0.000	0.000	0.000
22	D	29	CYS	0	-0.065	-0.022	11.812	-0.006	-0.006	0.000	0.000	0.000	0.000
23	D	30	LEU	0	-0.008	0.005	6.663	0.014	0.014	0.000	0.000	0.000	0.000
24	D	31	GLU	-1	-0.768	-0.872	9.899	-0.577	-0.577	0.000	0.000	0.000	0.000
25	D	32	ALA	0	0.002	-0.009	9.662	0.016	0.016	0.000	0.000	0.000	0.000
26	D	33	TYR	0	-0.015	-0.033	11.704	0.053	0.053	0.000	0.000	0.000	0.000
27	D	34	SER	0	0.003	-0.013	14.112	0.021	0.021	0.000	0.000	0.000	0.000
28	D	35	CYS	0	-0.046	-0.005	16.048	0.039	0.039	0.000	0.000	0.000	0.000
29	D	36	LYS	1	0.963	0.977	19.118	0.335	0.335	0.000	0.000	0.000	0.000
30	D	37	HIS	0	0.087	0.039	22.598	0.006	0.006	0.000	0.000	0.000	0.000
31	D	38	THR	0	-0.025	-0.025	25.432	0.014	0.014	0.000	0.000	0.000	0.000
32	D	39	GLY	0	0.033	0.015	26.582	-0.009	-0.009	0.000	0.000	0.000	0.000
33	D	40	THR	0	0.035	0.000	25.213	0.010	0.010	0.000	0.000	0.000	0.000
34	D	41	ASP	-1	-0.767	-0.855	22.590	-0.254	-0.254	0.000	0.000	0.000	0.000
35	D	42	LYS	1	0.886	0.969	26.226	0.162	0.162	0.000	0.000	0.000	0.000
36	D	43	ARG	1	0.953	0.976	29.133	0.129	0.129	0.000	0.000	0.000	0.000
37	D	44	LEU	0	0.034	0.021	26.623	0.007	0.007	0.000	0.000	0.000	0.000
38	D	45	SER	0	0.015	-0.018	27.605	0.009	0.009	0.000	0.000	0.000	0.000
39	D	46	ILE	0	-0.038	-0.021	29.512	0.007	0.007	0.000	0.000	0.000	0.000
40	D	47	SER	0	0.007	0.002	33.036	0.008	0.008	0.000	0.000	0.000	0.000
41	D	48	LEU	0	0.001	0.007	28.679	0.005	0.005	0.000	0.000	0.000	0.000
42	D	49	GLU	-1	-0.833	-0.907	32.656	-0.130	-0.130	0.000	0.000	0.000	0.000
43	D	50	HIS	0	0.005	-0.012	34.057	0.007	0.007	0.000	0.000	0.000	0.000
44	D	51	GLU	-1	-0.758	-0.831	34.311	-0.114	-0.114	0.000	0.000	0.000	0.000
45	D	52	ILE	0	-0.009	-0.007	31.818	0.004	0.004	0.000	0.000	0.000	0.000
46	D	53	LEU	0	-0.029	-0.026	36.467	0.005	0.005	0.000	0.000	0.000	0.000
47	D	54	ASP	-1	-0.822	-0.885	39.456	-0.072	-0.072	0.000	0.000	0.000	0.000
48	D	55	TYR	0	-0.013	0.000	37.851	0.003	0.003	0.000	0.000	0.000	0.000
49	D	56	LEU	0	-0.010	-0.021	37.532	0.003	0.003	0.000	0.000	0.000	0.000
50	D	57	GLY	0	-0.020	-0.010	41.452	0.004	0.004	0.000	0.000	0.000	0.000
51	D	58	LYS	1	0.865	0.904	44.482	0.075	0.075	0.000	0.000	0.000	0.000
52	D	59	SER	0	-0.019	0.000	42.924	0.002	0.002	0.000	0.000	0.000	0.000
53	D	60	LEU	0	-0.051	-0.016	45.059	0.002	0.002	0.000	0.000	0.000	0.000
54	D	61	ASP	-1	-0.954	-0.952	47.725	-0.056	-0.056	0.000	0.000	0.000	0.000
55	D	62	THR	0	-0.123	-0.068	47.329	0.002	0.002	0.000	0.000	0.000	0.000
56	D	78	LYS	1	0.890	0.915	29.517	0.125	0.125	0.000	0.000	0.000	0.000
57	D	79	ALA	0	0.003	0.006	23.975	-0.006	-0.006	0.000	0.000	0.000	0.000
58	D	80	LEU	0	0.040	0.024	24.522	-0.019	-0.019	0.000	0.000	0.000	0.000
59	D	81	ILE	0	0.007	0.013	25.951	-0.007	-0.007	0.000	0.000	0.000	0.000
60	D	82	TYR	0	0.016	-0.002	21.597	-0.008	-0.008	0.000	0.000	0.000	0.000
61	D	83	LEU	0	0.026	0.033	20.542	-0.023	-0.023	0.000	0.000	0.000	0.000
62	D	84	VAL	0	0.064	0.035	22.463	-0.010	-0.010	0.000	0.000	0.000	0.000
63	D	85	LEU	0	-0.061	-0.026	22.914	0.003	0.003	0.000	0.000	0.000	0.000
64	D	86	THR	0	-0.063	-0.047	17.994	-0.016	-0.016	0.000	0.000	0.000	0.000
65	D	87	LEU	0	0.052	0.043	20.511	-0.010	-0.010	0.000	0.000	0.000	0.000
66	D	88	TYR	0	-0.031	-0.030	23.017	0.005	0.005	0.000	0.000	0.000	0.000
67	D	89	HIS	1	0.685	0.823	19.356	0.291	0.291	0.000	0.000	0.000	0.000
68	D	90	MET	0	0.009	0.027	16.593	0.012	0.012	0.000	0.000	0.000	0.000
69	D	91	TYR	0	-0.029	-0.022	20.191	0.018	0.018	0.000	0.000	0.000	0.000
70	D	92	PRO	0	-0.034	-0.015	22.920	0.009	0.009	0.000	0.000	0.000	0.000
71	D	93	ASP	-1	-0.929	-0.959	25.824	-0.136	-0.136	0.000	0.000	0.000	0.000
72	D	94	TYR	0	0.014	0.006	28.123	0.013	0.013	0.000	0.000	0.000	0.000
73	D	95	ASP	-1	-0.872	-0.919	29.600	-0.116	-0.116	0.000	0.000	0.000	0.000
74	D	96	PHE	0	-0.055	-0.028	25.889	0.005	0.005	0.000	0.000	0.000	0.000
75	D	97	SER	0	-0.039	-0.038	30.294	0.003	0.003	0.000	0.000	0.000	0.000
76	D	98	ALA	0	0.008	-0.013	30.806	-0.005	-0.005	0.000	0.000	0.000	0.000
77	D	99	VAL	0	0.004	-0.003	31.873	-0.003	-0.003	0.000	0.000	0.000	0.000
78	D	100	LYS	1	0.869	0.935	31.655	0.116	0.116	0.000	0.000	0.000	0.000
79	D	101	ALA	0	0.007	0.010	27.822	-0.003	-0.003	0.000	0.000	0.000	0.000
80	D	102	HIS	0	-0.034	-0.038	28.791	-0.011	-0.011	0.000	0.000	0.000	0.000
81	D	103	GLN	0	-0.048	-0.011	30.765	0.005	0.005	0.000	0.000	0.000	0.000
82	D	104	PHE	0	0.041	0.029	28.225	0.001	0.001	0.000	0.000	0.000	0.000
83	D	105	PHE	0	-0.032	-0.020	21.877	-0.009	-0.009	0.000	0.000	0.000	0.000
84	D	106	THR	0	-0.028	-0.006	25.057	0.017	0.017	0.000	0.000	0.000	0.000
85	D	107	GLU	-1	-0.957	-0.973	24.177	-0.174	-0.174	0.000	0.000	0.000	0.000
86	D	108	GLU	-1	-0.807	-0.856	21.293	-0.144	-0.144	0.000	0.000	0.000	0.000
87	D	109	SER	0	-0.005	-0.010	21.493	-0.005	-0.005	0.000	0.000	0.000	0.000
88	D	110	TRP	0	0.056	0.016	12.046	-0.006	-0.006	0.000	0.000	0.000	0.000
89	D	111	ASN	0	-0.021	-0.028	18.463	0.014	0.014	0.000	0.000	0.000	0.000
90	D	112	THR	0	0.040	0.002	21.176	0.010	0.010	0.000	0.000	0.000	0.000
91	D	113	PHE	0	-0.007	0.013	13.584	0.002	0.002	0.000	0.000	0.000	0.000
92	D	114	LYS	1	0.897	0.967	17.512	0.094	0.094	0.000	0.000	0.000	0.000
93	D	115	GLN	0	0.034	0.022	18.444	0.011	0.011	0.000	0.000	0.000	0.000
94	D	116	ILE	0	0.015	0.020	19.463	0.016	0.016	0.000	0.000	0.000	0.000
95	D	117	PHE	0	0.006	-0.011	12.680	0.007	0.007	0.000	0.000	0.000	0.000
96	D	118	GLU	-1	-0.915	-0.983	18.190	-0.028	-0.028	0.000	0.000	0.000	0.000
97	D	119	THR	0	-0.069	-0.034	20.378	0.020	0.020	0.000	0.000	0.000	0.000
98	D	120	TYR	0	-0.040	-0.026	20.908	0.010	0.010	0.000	0.000	0.000	0.000
99	D	121	MET	0	-0.014	0.003	14.386	0.011	0.011	0.000	0.000	0.000	0.000
100	D	122	PHE	0	0.021	0.033	16.842	0.029	0.029	0.000	0.000	0.000	0.000
101	D	123	GLU	-1	-0.770	-0.864	18.422	0.091	0.091	0.000	0.000	0.000	0.000
102	D	124	ALA	0	0.048	0.021	14.315	0.028	0.028	0.000	0.000	0.000	0.000
103	D	125	SER	0	-0.032	-0.047	13.955	0.044	0.044	0.000	0.000	0.000	0.000
104	D	126	LYS	1	0.818	0.913	14.999	-0.187	-0.187	0.000	0.000	0.000	0.000
105	D	127	GLU	-1	-0.835	-0.895	15.094	0.308	0.308	0.000	0.000	0.000	0.000
106	D	128	TRP	0	-0.042	-0.024	5.132	0.120	0.120	0.000	0.000	0.000	0.000
107	D	129	SER	0	-0.103	-0.066	12.104	0.066	0.066	0.000	0.000	0.000	0.000
108	D	130	GLU	-1	-0.894	-0.933	14.646	0.255	0.255	0.000	0.000	0.000	0.000
109	D	131	THR	0	-0.041	-0.020	9.617	0.086	0.086	0.000	0.000	0.000	0.000
110	D	132	TYR	0	-0.049	-0.036	5.604	0.001	0.001	0.000	0.000	0.000	0.000
111	D	133	GLY	0	0.033	0.025	9.418	0.054	0.054	0.000	0.000	0.000	0.000
112	D	134	GLY	0	-0.008	-0.006	11.918	-0.061	-0.061	0.000	0.000	0.000	0.000
113	D	135	SER	0	-0.037	-0.029	10.584	-0.007	-0.007	0.000	0.000	0.000	0.000
114	D	136	SER	0	0.010	0.013	12.086	-0.017	-0.017	0.000	0.000	0.000	0.000
115	D	137	LEU	0	0.071	0.053	8.953	-0.021	-0.021	0.000	0.000	0.000	0.000
116	D	138	LEU	0	0.034	0.020	9.935	-0.100	-0.100	0.000	0.000	0.000	0.000
117	D	139	GLU	-1	-0.839	-0.906	11.304	-0.023	-0.023	0.000	0.000	0.000	0.000
118	D	140	THR	0	0.004	-0.013	6.214	0.008	0.008	0.000	0.000	0.000	0.000
119	D	141	LEU	0	-0.005	0.008	6.399	-0.224	-0.224	0.000	0.000	0.000	0.000
120	D	142	TYR	0	-0.064	-0.056	8.095	-0.129	-0.129	0.000	0.000	0.000	0.000
121	D	143	LYS	1	0.807	0.893	7.453	-0.102	-0.102	0.000	0.000	0.000	0.000
122	D	144	ALA	0	0.060	0.034	3.630	-0.317	-0.107	0.007	-0.054	-0.164	0.000
123	D	145	LEU	0	-0.027	-0.010	4.867	-0.238	-0.210	-0.001	-0.001	-0.026	0.000
124	D	146	ASP	-1	-0.785	-0.892	8.179	-0.385	-0.385	0.000	0.000	0.000	0.000
125	D	147	GLU	-1	-0.987	-0.988	4.497	-1.189	-0.988	-0.001	-0.012	-0.188	0.000
126	D	148	VAL	0	-0.054	-0.014	6.025	-0.009	-0.009	0.000	0.000	0.000	0.000
127	D	149	VAL	0	-0.093	-0.070	8.770	0.139	0.139	0.000	0.000	0.000	0.000
128	D	150	LYS	1	0.945	0.955	12.057	0.305	0.305	0.000	0.000	0.000	0.000
129	D	151	LEU	0	0.055	0.034	11.815	0.035	0.035	0.000	0.000	0.000	0.000
130	D	152	PRO	0	-0.029	-0.020	14.345	0.032	0.032	0.000	0.000	0.000	0.000
131	D	153	GLU	-1	-0.882	-0.912	17.085	-0.219	-0.219	0.000	0.000	0.000	0.000
132	D	154	CYS	0	-0.107	-0.036	15.031	-0.028	-0.028	0.000	0.000	0.000	0.000
133	D	155	GLU	-1	-0.754	-0.845	17.670	-0.202	-0.202	0.000	0.000	0.000	0.000
134	D	156	ILE	0	-0.027	-0.016	17.415	-0.038	-0.038	0.000	0.000	0.000	0.000
135	D	157	TYR	0	-0.020	-0.034	19.164	0.029	0.029	0.000	0.000	0.000	0.000
136	D	158	SER	0	-0.017	-0.019	19.650	-0.027	-0.027	0.000	0.000	0.000	0.000
137	D	159	TYR	0	-0.004	-0.023	21.930	0.007	0.007	0.000	0.000	0.000	0.000
138	D	160	ASN	0	-0.032	-0.020	23.834	-0.005	-0.005	0.000	0.000	0.000	0.000
139	D	161	PRO	0	0.012	0.021	26.170	0.008	0.008	0.000	0.000	0.000	0.000
140	D	162	ASP	-1	-0.979	-0.992	29.174	-0.079	-0.079	0.000	0.000	0.000	0.000
141	D	173	ALA	0	-0.017	-0.026	25.724	0.003	0.003	0.000	0.000	0.000	0.000
142	D	174	ILE	0	-0.021	-0.008	25.918	-0.001	-0.001	0.000	0.000	0.000	0.000
143	D	175	TRP	0	0.034	0.011	19.474	-0.006	-0.006	0.000	0.000	0.000	0.000
144	D	176	SER	0	-0.033	-0.023	22.108	0.004	0.004	0.000	0.000	0.000	0.000
145	D	177	PHE	0	0.016	0.023	19.606	0.003	0.003	0.000	0.000	0.000	0.000
146	D	178	ASN	0	-0.002	-0.004	18.759	-0.034	-0.034	0.000	0.000	0.000	0.000
147	D	179	PHE	0	0.060	0.022	16.474	0.022	0.022	0.000	0.000	0.000	0.000
148	D	180	PHE	0	-0.023	-0.019	16.023	-0.053	-0.053	0.000	0.000	0.000	0.000
149	D	181	PHE	0	0.043	0.026	13.061	0.040	0.040	0.000	0.000	0.000	0.000
150	D	182	TYR	0	-0.012	-0.013	15.076	-0.044	-0.044	0.000	0.000	0.000	0.000
151	D	183	ASN	0	0.059	0.031	15.959	0.046	0.046	0.000	0.000	0.000	0.000
152	D	184	ARG	1	0.865	0.909	17.767	0.196	0.196	0.000	0.000	0.000	0.000
153	D	185	LYS	1	0.859	0.912	20.088	0.224	0.224	0.000	0.000	0.000	0.000
154	D	186	LEU	0	-0.032	-0.010	14.140	0.007	0.007	0.000	0.000	0.000	0.000
155	D	187	LYS	1	0.849	0.925	16.959	0.233	0.233	0.000	0.000	0.000	0.000
156	D	188	ARG	1	0.928	0.970	11.798	0.631	0.631	0.000	0.000	0.000	0.000
157	D	189	VAL	0	0.004	0.016	15.928	0.031	0.031	0.000	0.000	0.000	0.000
158	D	190	VAL	0	0.000	0.005	9.539	-0.053	-0.053	0.000	0.000	0.000	0.000
159	D	191	SER	0	-0.028	-0.012	12.839	0.092	0.092	0.000	0.000	0.000	0.000
160	D	192	PHE	0	0.034	0.005	11.663	-0.111	-0.111	0.000	0.000	0.000	0.000
161	D	193	ARG	1	0.906	0.957	13.461	0.325	0.325	0.000	0.000	0.000	0.000
162	D	194	PHE	0	0.046	0.021	15.261	-0.014	-0.014	0.000	0.000	0.000	0.000
163	D	195	SER	0	-0.043	-0.036	17.165	0.007	0.007	0.000	0.000	0.000	0.000
164	D	196	CYS	0	-0.020	0.025	19.613	0.019	0.019	0.000	0.000	0.000	0.000
165	D	197	LEU	0	0.014	0.007	21.985	-0.010	-0.010	0.000	0.000	0.000	0.000
166	D	198	SER	0	0.044	0.017	24.897	0.013	0.013	0.000	0.000	0.000	0.000
167	D	199	ASN	0	-0.034	0.005	25.033	-0.015	-0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:8:PRO)