FMO DATABASE

FMODB ID: 526JZ

Calculation Name: 4ODD-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ODD

Chain ID: B

ChEMBL ID:

UniProt ID: J9P950

Base Structure: X-ray

Registration Date: 2023-09-19

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	151
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1468606.8704
FMO2-HF: Nuclear repulsion	1409251.229274
FMO2-HF: Total energy	-59355.641126
FMO2-MP2: Total energy	-59528.772197

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(B:5:PRO)

Summations of interaction energy for fragment #1(B:5: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.
-4.561	0.014000000000001	4.228	-2.684	-6.119	-0.015

Interaction energy analysis for fragmet #1(B:5:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : -0.010

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	B	7	VAL	0	0.026	0.017	3.176	-1.884	-0.197	0.017	-0.608	-1.096	0.002
4	B	8	LEU	0	0.034	0.004	2.540	-0.847	0.652	1.047	-0.556	-1.990	-0.001
5	B	9	THR	0	-0.022	0.001	4.078	-0.416	-0.111	-0.001	-0.075	-0.229	0.000
6	B	10	GLN	0	-0.009	-0.009	5.897	0.581	0.581	0.000	0.000	0.000	0.000
7	B	11	VAL	0	0.040	0.023	7.729	0.297	0.297	0.000	0.000	0.000	0.000
8	B	12	SER	0	0.001	0.014	10.037	0.203	0.203	0.000	0.000	0.000	0.000
9	B	13	GLY	0	-0.020	-0.010	12.041	0.067	0.067	0.000	0.000	0.000	0.000
10	B	14	PRO	0	0.008	0.004	15.737	-0.019	-0.019	0.000	0.000	0.000	0.000
11	B	15	TRP	0	-0.062	-0.046	12.426	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	16	LYS	1	0.916	0.973	18.242	0.207	0.207	0.000	0.000	0.000	0.000
13	B	17	THR	0	-0.010	-0.026	20.050	-0.022	-0.022	0.000	0.000	0.000	0.000
14	B	18	LEU	0	-0.031	-0.003	20.211	0.022	0.022	0.000	0.000	0.000	0.000
15	B	19	TYR	0	0.043	0.012	21.406	0.024	0.024	0.000	0.000	0.000	0.000
16	B	20	VAL	0	0.026	0.015	21.005	-0.026	-0.026	0.000	0.000	0.000	0.000
17	B	21	SER	0	0.012	0.005	21.945	0.014	0.014	0.000	0.000	0.000	0.000
18	B	22	SER	0	0.048	0.002	22.530	-0.015	-0.015	0.000	0.000	0.000	0.000
19	B	23	ASN	0	0.023	0.019	24.566	0.002	0.002	0.000	0.000	0.000	0.000
20	B	24	ASN	0	-0.058	-0.025	26.590	0.019	0.019	0.000	0.000	0.000	0.000
21	B	25	LEU	0	0.090	0.038	28.354	-0.010	-0.010	0.000	0.000	0.000	0.000
22	B	26	ASP	-1	-0.886	-0.942	30.263	-0.115	-0.115	0.000	0.000	0.000	0.000
23	B	27	LYS	1	0.865	0.933	25.872	0.157	0.157	0.000	0.000	0.000	0.000
24	B	28	ILE	0	-0.031	0.004	24.353	-0.012	-0.012	0.000	0.000	0.000	0.000
25	B	29	GLY	0	0.042	0.029	27.332	0.002	0.002	0.000	0.000	0.000	0.000
26	B	30	GLU	-1	-0.839	-0.930	30.571	-0.134	-0.134	0.000	0.000	0.000	0.000
27	B	31	ASN	0	-0.006	-0.014	32.249	0.003	0.003	0.000	0.000	0.000	0.000
28	B	32	GLY	0	-0.003	0.026	29.341	0.000	0.000	0.000	0.000	0.000	0.000
29	B	33	PRO	0	-0.033	-0.021	26.032	-0.008	-0.008	0.000	0.000	0.000	0.000
30	B	34	PHE	0	0.035	0.002	20.361	-0.015	-0.015	0.000	0.000	0.000	0.000
31	B	35	ARG	1	0.807	0.920	23.698	0.125	0.125	0.000	0.000	0.000	0.000
32	B	36	ILE	0	-0.024	0.009	20.133	0.002	0.002	0.000	0.000	0.000	0.000
33	B	37	TYR	0	-0.001	0.008	22.886	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	38	LEU	0	-0.044	-0.028	16.905	-0.012	-0.012	0.000	0.000	0.000	0.000
35	B	39	ARG	1	0.776	0.877	20.415	0.248	0.248	0.000	0.000	0.000	0.000
36	B	40	GLY	0	0.027	-0.004	17.702	0.004	0.004	0.000	0.000	0.000	0.000
37	B	41	ILE	0	-0.037	0.005	11.694	-0.006	-0.006	0.000	0.000	0.000	0.000
38	B	42	ASN	0	-0.019	-0.005	13.255	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	43	VAL	0	0.031	0.013	6.574	0.016	0.016	0.000	0.000	0.000	0.000
40	B	44	ASP	-1	-0.858	-0.933	10.027	-0.617	-0.617	0.000	0.000	0.000	0.000
41	B	45	ILE	0	0.025	-0.014	5.873	0.009	0.009	0.000	0.000	0.000	0.000
42	B	46	PRO	0	0.003	0.015	7.980	-0.055	-0.055	0.000	0.000	0.000	0.000
43	B	47	ARG	1	0.885	0.944	10.452	0.527	0.527	0.000	0.000	0.000	0.000
44	B	48	LEU	0	-0.008	0.010	6.501	0.041	0.041	0.000	0.000	0.000	0.000
45	B	49	LYS	1	0.894	0.951	9.420	0.641	0.641	0.000	0.000	0.000	0.000
46	B	50	MET	0	-0.020	-0.007	8.720	-0.223	-0.223	0.000	0.000	0.000	0.000
47	B	51	LEU	0	-0.010	-0.009	11.708	0.101	0.101	0.000	0.000	0.000	0.000
48	B	52	PHE	0	0.007	0.005	11.760	-0.055	-0.055	0.000	0.000	0.000	0.000
49	B	53	ASN	0	-0.021	-0.023	16.562	0.044	0.044	0.000	0.000	0.000	0.000
50	B	54	PHE	0	0.035	-0.003	19.488	-0.015	-0.015	0.000	0.000	0.000	0.000
51	B	55	TYR	0	0.023	-0.033	22.288	0.016	0.016	0.000	0.000	0.000	0.000
52	B	56	VAL	0	-0.011	0.009	25.095	-0.005	-0.005	0.000	0.000	0.000	0.000
53	B	57	LYS	1	0.858	0.930	27.522	0.144	0.144	0.000	0.000	0.000	0.000
54	B	58	VAL	0	-0.040	-0.031	30.602	0.000	0.000	0.000	0.000	0.000	0.000
55	B	59	ASP	-1	-0.839	-0.918	33.037	-0.109	-0.109	0.000	0.000	0.000	0.000
56	B	60	GLY	0	-0.057	-0.027	35.605	0.004	0.004	0.000	0.000	0.000	0.000
57	B	61	GLU	-1	-0.902	-0.938	35.203	-0.112	-0.112	0.000	0.000	0.000	0.000
58	B	62	CYS	0	-0.113	-0.038	28.768	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	63	VAL	0	0.028	0.015	28.564	0.000	0.000	0.000	0.000	0.000	0.000
60	B	64	GLU	-1	-0.833	-0.872	24.963	-0.253	-0.253	0.000	0.000	0.000	0.000
61	B	65	ASN	0	-0.074	-0.041	23.021	0.005	0.005	0.000	0.000	0.000	0.000
62	B	66	SER	0	0.068	0.011	20.520	-0.021	-0.021	0.000	0.000	0.000	0.000
63	B	67	VAL	0	-0.021	0.014	17.715	0.011	0.011	0.000	0.000	0.000	0.000
64	B	68	GLY	0	0.006	0.012	16.272	-0.053	-0.053	0.000	0.000	0.000	0.000
65	B	69	ALA	0	-0.005	-0.008	13.043	0.038	0.038	0.000	0.000	0.000	0.000
66	B	70	SER	0	-0.037	-0.019	11.856	-0.027	-0.027	0.000	0.000	0.000	0.000
67	B	71	ILE	0	-0.013	-0.005	5.005	0.025	0.025	0.000	0.000	0.000	0.000
68	B	72	GLY	0	0.013	0.013	8.267	0.051	0.051	0.000	0.000	0.000	0.000
69	B	73	ARG	1	0.884	0.915	6.591	-0.174	-0.174	0.000	0.000	0.000	0.000
70	B	74	ASP	-1	-0.826	-0.907	6.023	0.026	0.026	0.000	0.000	0.000	0.000
71	B	75	ASN	0	0.007	0.005	2.156	-3.120	-2.038	3.166	-1.441	-2.807	-0.016
72	B	76	LEU	0	-0.057	-0.009	5.250	0.071	0.073	-0.001	-0.004	0.003	0.000
73	B	77	ILE	0	0.016	0.005	7.641	-0.057	-0.057	0.000	0.000	0.000	0.000
74	B	78	LYS	1	0.947	0.986	10.421	0.395	0.395	0.000	0.000	0.000	0.000
75	B	79	GLY	0	0.018	-0.006	13.834	-0.046	-0.046	0.000	0.000	0.000	0.000
76	B	80	GLU	-1	-0.931	-0.950	16.716	-0.224	-0.224	0.000	0.000	0.000	0.000
77	B	81	TYR	0	-0.032	-0.045	20.483	-0.013	-0.013	0.000	0.000	0.000	0.000
78	B	82	ASN	0	0.007	0.010	22.416	0.008	0.008	0.000	0.000	0.000	0.000
79	B	83	GLY	0	0.047	0.040	24.225	0.011	0.011	0.000	0.000	0.000	0.000
80	B	84	GLY	0	0.040	0.030	20.558	-0.022	-0.022	0.000	0.000	0.000	0.000
81	B	85	ASN	0	-0.028	-0.028	17.507	0.036	0.036	0.000	0.000	0.000	0.000
82	B	86	TYR	0	-0.057	-0.030	14.513	-0.038	-0.038	0.000	0.000	0.000	0.000
83	B	87	PHE	0	0.074	0.026	11.225	0.029	0.029	0.000	0.000	0.000	0.000
84	B	88	ARG	1	0.852	0.914	7.867	0.291	0.291	0.000	0.000	0.000	0.000
85	B	89	ILE	0	0.033	0.023	6.755	0.053	0.053	0.000	0.000	0.000	0.000
86	B	90	ILE	0	-0.101	-0.061	7.928	0.054	0.054	0.000	0.000	0.000	0.000
87	B	91	ASP	-1	-0.809	-0.909	9.674	-0.061	-0.061	0.000	0.000	0.000	0.000
88	B	92	MET	0	-0.071	-0.027	9.032	-0.210	-0.210	0.000	0.000	0.000	0.000
89	B	93	THR	0	0.018	0.033	10.698	0.056	0.056	0.000	0.000	0.000	0.000
90	B	94	PRO	0	0.015	-0.012	13.135	-0.076	-0.076	0.000	0.000	0.000	0.000
91	B	95	ASN	0	0.001	-0.002	15.042	-0.013	-0.013	0.000	0.000	0.000	0.000
92	B	96	ALA	0	0.017	0.023	15.609	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	97	LEU	0	0.033	0.010	10.018	-0.078	-0.078	0.000	0.000	0.000	0.000
94	B	98	ILE	0	0.031	0.024	12.379	0.049	0.049	0.000	0.000	0.000	0.000
95	B	99	GLY	0	0.001	0.007	11.800	-0.072	-0.072	0.000	0.000	0.000	0.000
96	B	100	TYR	0	-0.028	-0.038	12.808	0.086	0.086	0.000	0.000	0.000	0.000
97	B	101	ASP	-1	-0.797	-0.918	13.873	-0.387	-0.387	0.000	0.000	0.000	0.000
98	B	102	VAL	0	-0.062	-0.027	16.338	0.050	0.050	0.000	0.000	0.000	0.000
99	B	103	ASN	0	0.038	0.001	18.600	0.002	0.002	0.000	0.000	0.000	0.000
100	B	104	VAL	0	-0.029	-0.014	21.270	0.022	0.022	0.000	0.000	0.000	0.000
101	B	105	ASP	-1	-0.839	-0.919	23.744	-0.139	-0.139	0.000	0.000	0.000	0.000
102	B	106	SER	0	0.047	0.008	26.871	0.004	0.004	0.000	0.000	0.000	0.000
103	B	107	LYS	1	0.901	0.953	29.219	0.095	0.095	0.000	0.000	0.000	0.000
104	B	108	GLY	0	0.029	0.015	27.302	0.008	0.008	0.000	0.000	0.000	0.000
105	B	109	LYS	1	0.865	0.950	27.606	0.111	0.111	0.000	0.000	0.000	0.000
106	B	110	ILE	0	0.017	0.000	22.874	-0.012	-0.012	0.000	0.000	0.000	0.000
107	B	111	THR	0	-0.028	-0.018	23.669	0.018	0.018	0.000	0.000	0.000	0.000
108	B	112	LYS	1	0.860	0.936	20.682	0.076	0.076	0.000	0.000	0.000	0.000
109	B	113	VAL	0	0.027	0.021	19.534	0.015	0.015	0.000	0.000	0.000	0.000
110	B	114	ALA	0	-0.017	0.006	17.680	-0.027	-0.027	0.000	0.000	0.000	0.000
111	B	115	LEU	0	0.009	-0.001	16.566	0.011	0.011	0.000	0.000	0.000	0.000
112	B	116	LEU	0	0.005	0.019	16.303	-0.026	-0.026	0.000	0.000	0.000	0.000
113	B	117	MET	0	-0.038	-0.026	13.823	0.002	0.002	0.000	0.000	0.000	0.000
114	B	118	GLY	0	0.039	0.011	16.928	-0.006	-0.006	0.000	0.000	0.000	0.000
115	B	119	ARG	1	0.839	0.927	13.202	0.554	0.554	0.000	0.000	0.000	0.000
116	B	120	GLY	0	0.005	-0.004	19.078	0.023	0.023	0.000	0.000	0.000	0.000
117	B	121	ALA	0	0.015	-0.006	22.883	0.006	0.006	0.000	0.000	0.000	0.000
118	B	122	HIS	0	-0.053	-0.030	22.024	-0.012	-0.012	0.000	0.000	0.000	0.000
119	B	123	VAL	0	0.012	0.009	22.028	0.004	0.004	0.000	0.000	0.000	0.000
120	B	124	ASN	0	-0.048	-0.025	20.182	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	125	GLU	-1	-0.909	-0.954	21.942	-0.062	-0.062	0.000	0.000	0.000	0.000
122	B	126	GLU	-1	-0.820	-0.908	20.943	-0.050	-0.050	0.000	0.000	0.000	0.000
123	B	127	ASP	-1	-0.810	-0.917	17.250	-0.144	-0.144	0.000	0.000	0.000	0.000
124	B	128	ILE	0	0.013	0.009	19.445	-0.011	-0.011	0.000	0.000	0.000	0.000
125	B	129	ALA	0	0.023	0.023	22.026	0.000	0.000	0.000	0.000	0.000	0.000
126	B	130	LYS	1	0.776	0.876	14.715	0.101	0.101	0.000	0.000	0.000	0.000
127	B	131	PHE	0	-0.008	-0.002	18.234	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	132	LYS	1	0.939	0.955	19.183	0.069	0.069	0.000	0.000	0.000	0.000
129	B	133	LYS	1	0.815	0.905	17.963	-0.011	-0.011	0.000	0.000	0.000	0.000
130	B	134	LEU	0	-0.009	-0.001	15.100	0.009	0.009	0.000	0.000	0.000	0.000
131	B	135	SER	0	0.040	0.018	18.585	-0.004	-0.004	0.000	0.000	0.000	0.000
132	B	136	ARG	1	0.915	0.943	21.264	0.021	0.021	0.000	0.000	0.000	0.000
133	B	137	GLU	-1	-0.799	-0.872	18.987	0.003	0.003	0.000	0.000	0.000	0.000
134	B	138	LYS	1	0.829	0.935	15.183	0.105	0.105	0.000	0.000	0.000	0.000
135	B	139	GLY	0	0.005	-0.001	21.011	-0.009	-0.009	0.000	0.000	0.000	0.000
136	B	140	ILE	0	-0.103	-0.039	21.474	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	141	PRO	0	0.015	0.014	25.276	0.005	0.005	0.000	0.000	0.000	0.000
138	B	142	GLU	-1	-0.833	-0.909	27.280	-0.063	-0.063	0.000	0.000	0.000	0.000
139	B	143	GLU	-1	-0.883	-0.949	28.596	-0.063	-0.063	0.000	0.000	0.000	0.000
140	B	144	ASN	0	-0.098	-0.061	27.623	0.001	0.001	0.000	0.000	0.000	0.000
141	B	145	ILE	0	-0.035	-0.027	24.780	-0.015	-0.015	0.000	0.000	0.000	0.000
142	B	146	ILE	0	-0.002	-0.002	26.066	0.008	0.008	0.000	0.000	0.000	0.000
143	B	147	TYR	0	-0.006	-0.001	25.844	-0.018	-0.018	0.000	0.000	0.000	0.000
144	B	148	LEU	0	-0.011	-0.018	24.302	0.005	0.005	0.000	0.000	0.000	0.000
145	B	149	GLY	0	-0.008	-0.009	26.031	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	150	ASP	-1	-0.911	-0.959	26.840	-0.115	-0.115	0.000	0.000	0.000	0.000
147	B	151	THR	0	0.012	0.016	29.642	0.003	0.003	0.000	0.000	0.000	0.000
148	B	152	ASP	-1	-0.836	-0.895	25.993	-0.203	-0.203	0.000	0.000	0.000	0.000
149	B	153	ASN	0	0.010	0.001	29.219	0.000	0.000	0.000	0.000	0.000	0.000
150	B	155	PRO	0	0.051	0.031	30.105	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	156	ASN	0	0.011	0.017	26.684	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:PRO)