FMO DATABASE

FMODB ID: JLR99

Calculation Name: 5DAZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DAZ

Chain ID: A

ChEMBL ID:

UniProt ID: C9Z6T8

Base Structure: X-ray

Registration Date: 2023-06-26

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	164
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1688770.477429
FMO2-HF: Nuclear repulsion	1623221.362651
FMO2-HF: Total energy	-65549.114778
FMO2-MP2: Total energy	-65740.779113

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:35:ALA)

Summations of interaction energy for fragment #1(A:35:ALA)

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.
3.357	-0.438	2.953	2.328	-1.485	-0.007

Interaction energy analysis for fragmet #1(A:35:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.032

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	37	ALA	0	0.014	0.004	2.580	2.716	-1.153	2.952	2.364	-1.446	-0.007
4	A	38	ALA	0	0.001	0.009	4.120	-0.056	0.018	0.001	-0.036	-0.039	0.000
5	A	39	ALA	0	0.019	0.010	7.878	0.263	0.263	0.000	0.000	0.000	0.000
6	A	40	PRO	0	-0.002	0.004	10.119	-0.105	-0.105	0.000	0.000	0.000	0.000
7	A	41	ALA	0	0.006	-0.004	12.582	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	42	CYS	0	0.005	-0.005	16.282	0.040	0.040	0.000	0.000	0.000	0.000
9	A	43	PRO	0	0.012	0.009	18.179	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	44	ARG	1	0.922	0.956	21.332	-0.168	-0.168	0.000	0.000	0.000	0.000
11	A	45	PHE	0	0.001	-0.001	24.283	0.007	0.007	0.000	0.000	0.000	0.000
12	A	46	ASP	-1	-0.941	-0.963	28.347	0.107	0.107	0.000	0.000	0.000	0.000
13	A	47	ASP	-1	-0.786	-0.894	31.767	0.112	0.112	0.000	0.000	0.000	0.000
14	A	48	PRO	0	-0.040	-0.018	31.258	0.011	0.011	0.000	0.000	0.000	0.000
15	A	49	VAL	0	-0.021	-0.027	31.719	0.004	0.004	0.000	0.000	0.000	0.000
16	A	50	HIS	0	0.058	0.048	28.329	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	51	ALA	0	-0.027	-0.024	28.739	0.004	0.004	0.000	0.000	0.000	0.000
18	A	52	ALA	0	0.005	0.016	30.329	0.001	0.001	0.000	0.000	0.000	0.000
19	A	53	ALA	0	-0.012	-0.007	34.049	0.002	0.002	0.000	0.000	0.000	0.000
20	A	54	ASP	-1	-0.827	-0.893	35.483	0.080	0.080	0.000	0.000	0.000	0.000
21	A	55	PRO	0	0.014	-0.007	37.346	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	56	ARG	1	0.782	0.861	38.830	-0.079	-0.079	0.000	0.000	0.000	0.000
23	A	57	VAL	0	-0.066	-0.022	37.471	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	58	ASP	-1	-0.810	-0.912	40.793	0.068	0.068	0.000	0.000	0.000	0.000
25	A	59	VAL	0	-0.006	-0.032	37.460	0.000	0.000	0.000	0.000	0.000	0.000
26	A	60	GLU	-1	-0.941	-0.965	40.021	0.064	0.064	0.000	0.000	0.000	0.000
27	A	61	ARG	1	0.793	0.895	42.870	-0.063	-0.063	0.000	0.000	0.000	0.000
28	A	62	ILE	0	-0.083	-0.022	37.385	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	63	THR	0	-0.031	-0.010	41.377	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	64	PRO	0	-0.012	-0.020	39.251	0.001	0.001	0.000	0.000	0.000	0.000
31	A	65	ASP	-1	-0.881	-0.957	38.615	0.066	0.066	0.000	0.000	0.000	0.000
32	A	66	PRO	0	-0.005	0.014	35.113	0.001	0.001	0.000	0.000	0.000	0.000
33	A	67	VAL	0	-0.017	-0.012	30.566	0.003	0.003	0.000	0.000	0.000	0.000
34	A	68	TRP	0	0.024	-0.004	30.002	0.008	0.008	0.000	0.000	0.000	0.000
35	A	69	ARG	1	0.781	0.887	21.758	-0.212	-0.212	0.000	0.000	0.000	0.000
36	A	70	THR	0	-0.030	-0.016	23.644	0.005	0.005	0.000	0.000	0.000	0.000
37	A	71	THR	0	-0.077	-0.043	19.943	0.015	0.015	0.000	0.000	0.000	0.000
38	A	73	GLY	0	0.004	0.008	17.149	0.043	0.043	0.000	0.000	0.000	0.000
39	A	74	THR	0	-0.019	-0.010	17.639	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	75	LEU	0	-0.019	0.013	19.522	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	76	TYR	0	0.001	0.003	18.897	0.018	0.018	0.000	0.000	0.000	0.000
42	A	77	ARG	1	0.842	0.899	25.288	-0.120	-0.120	0.000	0.000	0.000	0.000
43	A	78	SER	0	0.027	0.022	28.999	0.000	0.000	0.000	0.000	0.000	0.000
44	A	79	ASP	-1	-0.772	-0.868	31.210	0.096	0.096	0.000	0.000	0.000	0.000
45	A	80	SER	0	-0.064	-0.058	34.065	0.000	0.000	0.000	0.000	0.000	0.000
46	A	81	ARG	1	0.915	0.967	35.891	-0.101	-0.101	0.000	0.000	0.000	0.000
47	A	82	GLY	0	0.061	0.042	34.866	0.005	0.005	0.000	0.000	0.000	0.000
48	A	83	PRO	0	0.038	0.010	30.918	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	84	ALA	0	-0.016	0.001	32.812	0.005	0.005	0.000	0.000	0.000	0.000
50	A	85	VAL	0	0.015	0.010	35.128	0.001	0.001	0.000	0.000	0.000	0.000
51	A	86	VAL	0	-0.012	0.001	30.766	0.001	0.001	0.000	0.000	0.000	0.000
52	A	87	PHE	0	0.012	0.004	27.643	0.007	0.007	0.000	0.000	0.000	0.000
53	A	88	GLU	-1	-0.912	-0.906	31.674	0.105	0.105	0.000	0.000	0.000	0.000
54	A	89	GLN	0	-0.029	-0.024	34.957	0.001	0.001	0.000	0.000	0.000	0.000
55	A	90	GLY	0	0.019	0.025	31.740	0.001	0.001	0.000	0.000	0.000	0.000
56	A	91	PHE	0	-0.103	-0.066	29.362	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	92	LEU	0	0.079	0.035	34.082	0.002	0.002	0.000	0.000	0.000	0.000
58	A	93	PRO	0	-0.022	0.004	37.358	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	94	LYS	1	0.835	0.930	38.836	-0.075	-0.075	0.000	0.000	0.000	0.000
60	A	95	ASP	-1	-0.784	-0.904	42.131	0.061	0.061	0.000	0.000	0.000	0.000
61	A	96	VAL	0	-0.007	0.010	40.695	0.000	0.000	0.000	0.000	0.000	0.000
62	A	97	ILE	0	-0.049	0.010	43.640	0.000	0.000	0.000	0.000	0.000	0.000
63	A	98	ASP	-1	-0.883	-0.951	47.389	0.051	0.051	0.000	0.000	0.000	0.000
64	A	99	GLY	0	-0.066	-0.017	45.261	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	100	GLN	0	-0.030	-0.028	44.002	0.001	0.001	0.000	0.000	0.000	0.000
66	A	101	TYR	0	0.045	-0.017	41.683	0.004	0.004	0.000	0.000	0.000	0.000
67	A	102	ASP	-1	-0.794	-0.821	41.624	0.056	0.056	0.000	0.000	0.000	0.000
68	A	103	ILE	0	0.028	-0.002	36.228	0.001	0.001	0.000	0.000	0.000	0.000
69	A	104	GLU	-1	-0.926	-0.959	39.650	0.045	0.045	0.000	0.000	0.000	0.000
70	A	105	SER	0	-0.067	-0.068	41.252	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	106	TYR	0	-0.061	-0.025	36.679	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	107	VAL	0	0.009	0.004	36.453	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	108	LEU	0	-0.056	-0.031	39.184	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	109	VAL	0	-0.079	-0.046	42.187	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	110	ASN	0	-0.052	-0.019	40.757	0.002	0.002	0.000	0.000	0.000	0.000
76	A	111	GLN	0	0.034	0.020	42.538	0.001	0.001	0.000	0.000	0.000	0.000
77	A	112	PRO	0	-0.012	-0.038	43.433	0.004	0.004	0.000	0.000	0.000	0.000
78	A	113	SER	0	0.023	0.022	40.089	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	114	PRO	0	0.086	0.060	40.098	0.003	0.003	0.000	0.000	0.000	0.000
80	A	115	TYR	0	-0.041	-0.054	36.264	0.007	0.007	0.000	0.000	0.000	0.000
81	A	116	VAL	0	-0.045	-0.003	32.269	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	117	SER	0	-0.032	-0.029	32.826	0.004	0.004	0.000	0.000	0.000	0.000
83	A	118	THR	0	-0.058	-0.028	27.632	0.007	0.007	0.000	0.000	0.000	0.000
84	A	119	THR	0	0.038	0.005	26.168	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	120	TYR	0	0.003	-0.037	22.086	0.023	0.023	0.000	0.000	0.000	0.000
86	A	121	ASP	-1	-0.872	-0.929	22.038	0.128	0.128	0.000	0.000	0.000	0.000
87	A	122	HIS	1	0.780	0.874	20.637	-0.160	-0.160	0.000	0.000	0.000	0.000
88	A	123	ASP	-1	-0.843	-0.947	22.606	0.121	0.121	0.000	0.000	0.000	0.000
89	A	124	LEU	0	0.071	0.056	25.342	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	125	TYR	0	-0.060	-0.044	25.285	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	126	LYS	1	0.789	0.900	26.069	-0.098	-0.098	0.000	0.000	0.000	0.000
92	A	127	THR	0	-0.038	-0.025	31.081	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	128	TRP	0	-0.005	0.006	31.971	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	129	TYR	0	0.004	-0.005	35.051	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	130	LYS	1	0.883	0.906	37.881	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	131	SER	0	-0.016	0.013	34.298	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	132	GLY	0	0.005	0.012	33.730	0.003	0.003	0.000	0.000	0.000	0.000
98	A	133	TYR	0	-0.009	0.007	31.006	0.001	0.001	0.000	0.000	0.000	0.000
99	A	134	ASN	0	0.000	-0.013	25.071	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	135	TYR	0	-0.005	-0.042	26.713	0.011	0.011	0.000	0.000	0.000	0.000
101	A	136	TYR	0	-0.036	-0.038	20.063	0.003	0.003	0.000	0.000	0.000	0.000
102	A	137	ILE	0	-0.015	-0.015	23.266	0.001	0.001	0.000	0.000	0.000	0.000
103	A	138	ASP	-1	-0.795	-0.863	19.714	0.371	0.371	0.000	0.000	0.000	0.000
104	A	139	ALA	0	0.064	0.061	22.093	0.004	0.004	0.000	0.000	0.000	0.000
105	A	140	PRO	0	0.009	0.022	23.945	0.007	0.007	0.000	0.000	0.000	0.000
106	A	141	GLY	0	0.044	0.022	25.136	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	142	GLY	0	0.045	0.028	27.166	0.007	0.007	0.000	0.000	0.000	0.000
108	A	143	VAL	0	0.021	0.004	29.899	0.001	0.001	0.000	0.000	0.000	0.000
109	A	144	ASP	-1	-0.790	-0.862	27.321	0.109	0.109	0.000	0.000	0.000	0.000
110	A	145	VAL	0	0.049	0.031	30.120	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	146	ASN	0	-0.017	-0.027	29.916	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	147	LYS	1	0.809	0.894	25.691	-0.111	-0.111	0.000	0.000	0.000	0.000
113	A	148	THR	0	-0.009	-0.003	31.954	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	149	ILE	0	-0.002	0.000	35.143	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	150	GLY	0	0.002	0.018	34.776	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	151	ASP	-1	-0.876	-0.945	32.092	0.043	0.043	0.000	0.000	0.000	0.000
117	A	152	ARG	1	0.842	0.896	33.829	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	153	HIS	0	0.062	0.046	34.224	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	154	LYS	1	0.913	0.949	37.435	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	155	TRP	0	-0.008	-0.002	35.621	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	156	ALA	0	0.028	0.038	33.198	0.006	0.006	0.000	0.000	0.000	0.000
122	A	157	ASP	-1	-0.869	-0.936	30.516	0.055	0.055	0.000	0.000	0.000	0.000
123	A	158	GLN	0	-0.051	-0.029	29.713	0.003	0.003	0.000	0.000	0.000	0.000
124	A	159	VAL	0	-0.064	-0.021	25.792	0.010	0.010	0.000	0.000	0.000	0.000
125	A	160	GLU	-1	-0.805	-0.882	27.757	0.099	0.099	0.000	0.000	0.000	0.000
126	A	161	VAL	0	-0.033	-0.015	26.248	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	162	ALA	0	0.034	0.033	29.624	0.004	0.004	0.000	0.000	0.000	0.000
128	A	163	PHE	0	0.010	-0.010	26.691	0.001	0.001	0.000	0.000	0.000	0.000
129	A	164	PRO	0	0.026	0.015	32.768	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	165	GLY	0	0.071	0.032	35.183	0.005	0.005	0.000	0.000	0.000	0.000
131	A	166	GLY	0	-0.043	-0.025	34.140	0.002	0.002	0.000	0.000	0.000	0.000
132	A	167	ILE	0	-0.046	-0.027	28.223	0.005	0.005	0.000	0.000	0.000	0.000
133	A	168	ARG	1	0.791	0.863	30.463	-0.156	-0.156	0.000	0.000	0.000	0.000
134	A	169	THR	0	0.040	-0.016	29.272	0.015	0.015	0.000	0.000	0.000	0.000
135	A	170	GLU	-1	-0.746	-0.830	27.006	0.183	0.183	0.000	0.000	0.000	0.000
136	A	171	PHE	0	-0.002	0.003	24.361	0.021	0.021	0.000	0.000	0.000	0.000
137	A	172	VAL	0	-0.043	-0.022	25.177	0.001	0.001	0.000	0.000	0.000	0.000
138	A	173	ILE	0	0.012	0.018	18.930	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	174	GLY	0	0.040	0.014	22.837	0.003	0.003	0.000	0.000	0.000	0.000
140	A	175	VAL	0	-0.076	-0.022	24.898	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	176	CYS	0	-0.062	0.002	23.831	0.006	0.006	0.000	0.000	0.000	0.000
142	A	177	PRO	0	0.042	0.019	26.880	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	178	VAL	0	0.018	0.016	29.252	0.002	0.002	0.000	0.000	0.000	0.000
144	A	179	ASP	-1	-0.806	-0.868	31.267	0.056	0.056	0.000	0.000	0.000	0.000
145	A	180	LYS	1	0.948	0.969	33.175	-0.063	-0.063	0.000	0.000	0.000	0.000
146	A	181	LYS	1	0.919	0.951	35.776	-0.050	-0.050	0.000	0.000	0.000	0.000
147	A	182	THR	0	-0.025	-0.030	31.850	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	183	ARG	1	0.867	0.952	31.524	-0.054	-0.054	0.000	0.000	0.000	0.000
149	A	184	THR	0	-0.003	-0.013	27.739	0.004	0.004	0.000	0.000	0.000	0.000
150	A	185	GLU	-1	-0.683	-0.785	24.377	0.151	0.151	0.000	0.000	0.000	0.000
151	A	186	LYS	1	0.803	0.882	26.657	-0.090	-0.090	0.000	0.000	0.000	0.000
152	A	187	MET	0	0.037	-0.007	19.999	0.000	0.000	0.000	0.000	0.000	0.000
153	A	188	SER	0	-0.027	-0.012	24.820	0.009	0.009	0.000	0.000	0.000	0.000
154	A	189	GLU	-1	-0.830	-0.901	26.792	0.092	0.092	0.000	0.000	0.000	0.000
155	A	191	VAL	0	-0.019	-0.007	25.564	0.002	0.002	0.000	0.000	0.000	0.000
156	A	192	GLY	0	0.028	0.011	23.507	0.004	0.004	0.000	0.000	0.000	0.000
157	A	193	ASN	0	-0.010	-0.027	24.261	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	194	PRO	0	-0.061	-0.032	25.447	0.016	0.016	0.000	0.000	0.000	0.000
159	A	195	HIS	0	-0.051	-0.044	27.602	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	196	TYR	0	-0.070	-0.046	19.117	0.014	0.014	0.000	0.000	0.000	0.000
161	A	197	GLU	-1	-0.918	-0.964	23.384	0.226	0.226	0.000	0.000	0.000	0.000
162	A	198	PRO	0	-0.071	-0.032	17.903	0.006	0.006	0.000	0.000	0.000	0.000
163	A	199	TRP	0	0.036	0.009	20.003	0.010	0.010	0.000	0.000	0.000	0.000
164	A	200	HIS	1	0.782	0.874	14.257	-0.420	-0.420	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:ALA)