FMO DATABASE

FMODB ID: MVZLZ

Calculation Name: 2IJ0-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IJ0

Chain ID: E

ChEMBL ID:

UniProt ID: P06886

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:

Apendix: None

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	117
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-919937.169709
FMO2-HF: Nuclear repulsion	874335.225235
FMO2-HF: Total energy	-45601.944474
FMO2-MP2: Total energy	-45732.379433

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(E:1:GLY)

Summations of interaction energy for fragment #1(E:1:GLY)

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.
-10.977	-6.391	1.795	-3.437	-2.944	-0.031

Interaction energy analysis for fragmet #1(E:1:GLY)

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 : 0.007

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	E	3	VAL	0	-0.012	-0.008	3.853	0.360	1.385	-0.005	-0.580	-0.439	0.002
4	E	4	VAL	0	0.021	0.010	5.845	0.471	0.471	0.000	0.000	0.000	0.000
5	E	5	SER	0	-0.045	-0.040	9.497	0.230	0.230	0.000	0.000	0.000	0.000
6	E	6	GLN	0	0.016	-0.005	12.616	-0.039	-0.039	0.000	0.000	0.000	0.000
7	E	7	HIS	0	-0.006	0.030	16.362	0.021	0.021	0.000	0.000	0.000	0.000
8	E	8	PRO	0	0.049	0.025	19.330	0.004	0.004	0.000	0.000	0.000	0.000
9	E	9	SER	0	0.048	0.023	20.185	-0.021	-0.021	0.000	0.000	0.000	0.000
10	E	10	MET	0	-0.037	-0.010	21.362	0.004	0.004	0.000	0.000	0.000	0.000
11	E	11	VAL	0	0.003	0.000	24.993	0.009	0.009	0.000	0.000	0.000	0.000
12	E	12	ILE	0	0.026	0.013	28.093	0.001	0.001	0.000	0.000	0.000	0.000
13	E	13	VAL	0	-0.012	0.001	31.256	0.005	0.005	0.000	0.000	0.000	0.000
14	E	14	LYS	1	0.948	0.967	34.091	0.115	0.115	0.000	0.000	0.000	0.000
15	E	15	SER	0	0.069	0.013	36.479	-0.008	-0.008	0.000	0.000	0.000	0.000
16	E	16	GLY	0	-0.040	-0.014	38.347	0.005	0.005	0.000	0.000	0.000	0.000
17	E	17	THR	0	-0.018	-0.007	33.592	-0.001	-0.001	0.000	0.000	0.000	0.000
18	E	18	SER	0	0.001	0.003	31.534	0.000	0.000	0.000	0.000	0.000	0.000
19	E	19	VAL	0	-0.040	-0.023	27.357	0.005	0.005	0.000	0.000	0.000	0.000
20	E	20	LYS	1	0.867	0.926	22.434	0.297	0.297	0.000	0.000	0.000	0.000
21	E	21	ILE	0	-0.007	0.002	21.074	0.004	0.004	0.000	0.000	0.000	0.000
22	E	22	GLU	-1	-0.813	-0.887	18.121	-0.413	-0.413	0.000	0.000	0.000	0.000
23	E	23	CYS	0	-0.035	-0.006	14.641	-0.038	-0.038	0.000	0.000	0.000	0.000
24	E	24	ARG	1	0.843	0.903	12.453	0.575	0.575	0.000	0.000	0.000	0.000
25	E	25	SER	0	0.031	0.007	7.208	-0.224	-0.224	0.000	0.000	0.000	0.000
26	E	26	LEU	0	-0.025	-0.002	4.524	0.230	0.291	-0.001	-0.004	-0.056	0.000
27	E	27	ASP	-1	-0.805	-0.873	2.328	-13.231	-10.074	1.802	-2.644	-2.316	-0.034
28	E	27	THR	0	0.025	-0.039	4.365	-0.449	-0.471	-0.001	-0.008	0.031	0.000
29	E	28	ASN	0	-0.046	-0.021	6.943	0.210	0.210	0.000	0.000	0.000	0.000
30	E	29	ILE	0	-0.043	-0.010	7.434	0.178	0.178	0.000	0.000	0.000	0.000
31	E	30	HIS	0	0.057	0.047	10.011	0.163	0.163	0.000	0.000	0.000	0.000
32	E	31	THR	0	-0.024	0.000	13.051	0.136	0.136	0.000	0.000	0.000	0.000
33	E	32	MET	0	-0.035	-0.003	11.820	-0.114	-0.114	0.000	0.000	0.000	0.000
34	E	33	PHE	0	0.003	0.003	15.305	0.125	0.125	0.000	0.000	0.000	0.000
35	E	34	TRP	0	0.009	-0.007	17.561	-0.061	-0.061	0.000	0.000	0.000	0.000
36	E	35	TYR	0	-0.006	-0.030	17.809	0.072	0.072	0.000	0.000	0.000	0.000
37	E	36	ARG	1	0.928	0.960	22.241	0.235	0.235	0.000	0.000	0.000	0.000
38	E	37	GLN	0	-0.029	-0.006	24.880	-0.013	-0.013	0.000	0.000	0.000	0.000
39	E	38	PHE	0	0.053	0.032	26.753	0.001	0.001	0.000	0.000	0.000	0.000
40	E	39	PRO	0	0.020	-0.010	30.162	-0.001	-0.001	0.000	0.000	0.000	0.000
41	E	40	LYS	1	0.918	0.956	31.590	0.139	0.139	0.000	0.000	0.000	0.000
42	E	41	GLN	0	-0.001	0.016	30.973	0.012	0.012	0.000	0.000	0.000	0.000
43	E	42	SER	0	0.039	0.008	27.744	-0.007	-0.007	0.000	0.000	0.000	0.000
44	E	43	LEU	0	-0.013	0.009	20.356	0.005	0.005	0.000	0.000	0.000	0.000
45	E	44	MET	0	-0.023	-0.016	25.049	0.011	0.011	0.000	0.000	0.000	0.000
46	E	45	LEU	0	0.006	0.015	20.765	-0.021	-0.021	0.000	0.000	0.000	0.000
47	E	46	MET	0	-0.063	-0.029	23.579	0.041	0.041	0.000	0.000	0.000	0.000
48	E	47	ALA	0	0.045	0.012	23.243	0.026	0.026	0.000	0.000	0.000	0.000
49	E	48	THR	0	0.002	0.002	19.171	-0.053	-0.053	0.000	0.000	0.000	0.000
50	E	49	SER	0	0.039	0.017	18.644	0.069	0.069	0.000	0.000	0.000	0.000
51	E	50	HIS	0	0.000	-0.008	17.606	-0.036	-0.036	0.000	0.000	0.000	0.000
52	E	51	GLN	0	-0.003	-0.017	13.255	0.076	0.076	0.000	0.000	0.000	0.000
53	E	52	GLY	0	-0.037	-0.009	17.072	0.012	0.012	0.000	0.000	0.000	0.000
54	E	52	PHE	0	-0.058	-0.021	20.526	0.042	0.042	0.000	0.000	0.000	0.000
55	E	53	ASN	0	-0.017	-0.008	22.582	-0.026	-0.026	0.000	0.000	0.000	0.000
56	E	54	ALA	0	0.000	0.003	23.112	-0.006	-0.006	0.000	0.000	0.000	0.000
57	E	55	ILE	0	-0.006	0.004	23.774	0.033	0.033	0.000	0.000	0.000	0.000
58	E	56	TYR	0	-0.055	-0.056	24.873	-0.026	-0.026	0.000	0.000	0.000	0.000
59	E	57	GLU	-1	-0.881	-0.937	25.381	-0.266	-0.266	0.000	0.000	0.000	0.000
60	E	58	GLN	0	-0.009	-0.016	28.502	0.009	0.009	0.000	0.000	0.000	0.000
61	E	59	GLY	0	-0.011	-0.001	31.564	-0.004	-0.004	0.000	0.000	0.000	0.000
62	E	60	VAL	0	-0.056	-0.018	27.873	-0.005	-0.005	0.000	0.000	0.000	0.000
63	E	61	VAL	0	0.021	0.005	31.237	0.008	0.008	0.000	0.000	0.000	0.000
64	E	62	LYS	1	0.926	0.944	29.674	0.159	0.159	0.000	0.000	0.000	0.000
65	E	63	ASP	-1	-0.833	-0.896	30.380	-0.174	-0.174	0.000	0.000	0.000	0.000
66	E	64	LYS	1	0.807	0.908	32.452	0.177	0.177	0.000	0.000	0.000	0.000
67	E	65	PHE	0	0.025	-0.004	27.619	-0.004	-0.004	0.000	0.000	0.000	0.000
68	E	66	LEU	0	0.035	0.054	27.751	-0.013	-0.013	0.000	0.000	0.000	0.000
69	E	67	ILE	0	0.014	-0.002	21.789	-0.020	-0.020	0.000	0.000	0.000	0.000
70	E	68	ASN	0	-0.031	-0.013	22.883	0.009	0.009	0.000	0.000	0.000	0.000
71	E	69	HIS	0	0.037	0.017	14.953	0.011	0.011	0.000	0.000	0.000	0.000
72	E	70	ALA	0	0.017	0.008	19.782	0.004	0.004	0.000	0.000	0.000	0.000
73	E	71	SER	0	-0.011	0.000	16.109	0.021	0.021	0.000	0.000	0.000	0.000
74	E	72	PRO	0	0.057	0.030	13.511	-0.042	-0.042	0.000	0.000	0.000	0.000
75	E	73	THR	0	0.010	0.011	10.516	-0.075	-0.075	0.000	0.000	0.000	0.000
76	E	74	LEU	0	-0.073	-0.051	12.667	-0.070	-0.070	0.000	0.000	0.000	0.000
77	E	75	SER	0	0.052	0.042	15.705	0.078	0.078	0.000	0.000	0.000	0.000
78	E	76	THR	0	-0.072	-0.061	17.861	-0.009	-0.009	0.000	0.000	0.000	0.000
79	E	77	LEU	0	0.057	0.056	20.918	0.029	0.029	0.000	0.000	0.000	0.000
80	E	78	THR	0	-0.030	-0.044	23.353	0.014	0.014	0.000	0.000	0.000	0.000
81	E	79	VAL	0	-0.001	0.035	26.883	0.010	0.010	0.000	0.000	0.000	0.000
82	E	80	THR	0	-0.022	-0.041	29.545	0.011	0.011	0.000	0.000	0.000	0.000
83	E	81	SER	0	0.018	0.002	33.026	0.003	0.003	0.000	0.000	0.000	0.000
84	E	82	ALA	0	-0.043	-0.010	33.639	0.002	0.002	0.000	0.000	0.000	0.000
85	E	83	HIS	0	0.039	0.005	35.215	0.012	0.012	0.000	0.000	0.000	0.000
86	E	84	PRO	0	0.015	0.010	35.620	-0.010	-0.010	0.000	0.000	0.000	0.000
87	E	85	GLU	-1	-0.897	-0.934	35.313	-0.153	-0.153	0.000	0.000	0.000	0.000
88	E	86	ASP	-1	-0.771	-0.872	31.495	-0.196	-0.196	0.000	0.000	0.000	0.000
89	E	87	SER	0	-0.056	-0.024	30.521	-0.018	-0.018	0.000	0.000	0.000	0.000
90	E	88	GLY	0	0.009	-0.007	28.756	0.006	0.006	0.000	0.000	0.000	0.000
91	E	89	PHE	0	-0.064	-0.014	20.307	0.001	0.001	0.000	0.000	0.000	0.000
92	E	90	TYR	0	-0.023	-0.039	22.814	0.004	0.004	0.000	0.000	0.000	0.000
93	E	91	VAL	0	0.005	0.011	17.686	-0.016	-0.016	0.000	0.000	0.000	0.000
94	E	93	SER	0	-0.013	-0.026	13.322	-0.042	-0.042	0.000	0.000	0.000	0.000
95	E	94	ALA	0	0.029	0.017	9.905	0.096	0.096	0.000	0.000	0.000	0.000
96	E	95	LEU	0	-0.013	0.000	10.045	-0.073	-0.073	0.000	0.000	0.000	0.000
97	E	96	ALA	0	-0.026	-0.014	7.428	-0.073	-0.073	0.000	0.000	0.000	0.000
98	E	97	GLY	0	0.004	0.032	9.213	0.179	0.179	0.000	0.000	0.000	0.000
99	E	98	SER	0	-0.030	-0.038	11.140	0.049	0.049	0.000	0.000	0.000	0.000
100	E	99	GLY	0	0.051	0.026	14.275	-0.040	-0.040	0.000	0.000	0.000	0.000
101	E	100	SER	0	-0.017	-0.024	15.112	0.071	0.071	0.000	0.000	0.000	0.000
102	E	101	SER	0	-0.026	-0.008	18.199	-0.022	-0.022	0.000	0.000	0.000	0.000
103	E	102	THR	0	-0.035	-0.024	16.624	0.020	0.020	0.000	0.000	0.000	0.000
104	E	103	ASP	-1	-0.773	-0.894	11.572	-0.768	-0.768	0.000	0.000	0.000	0.000
105	E	105	THR	0	-0.017	0.004	8.391	0.118	0.118	0.000	0.000	0.000	0.000
106	E	106	GLN	0	0.052	0.058	10.191	-0.198	-0.198	0.000	0.000	0.000	0.000
107	E	107	TYR	0	-0.021	-0.007	3.693	0.903	1.268	0.000	-0.201	-0.164	0.001
108	E	108	PHE	0	0.012	-0.012	10.074	0.088	0.088	0.000	0.000	0.000	0.000
109	E	109	GLY	0	0.017	0.018	11.659	-0.140	-0.140	0.000	0.000	0.000	0.000
110	E	110	PRO	0	-0.063	-0.033	12.971	0.082	0.082	0.000	0.000	0.000	0.000
111	E	111	GLY	0	0.008	-0.004	15.425	0.081	0.081	0.000	0.000	0.000	0.000
112	E	112	THR	0	-0.056	-0.049	18.593	0.016	0.016	0.000	0.000	0.000	0.000
113	E	113	GLN	0	-0.025	0.001	21.680	0.016	0.016	0.000	0.000	0.000	0.000
114	E	114	LEU	0	0.027	0.022	25.359	0.006	0.006	0.000	0.000	0.000	0.000
115	E	115	THR	0	0.001	-0.016	28.178	0.009	0.009	0.000	0.000	0.000	0.000
116	E	116	VAL	0	-0.009	0.004	31.824	0.004	0.004	0.000	0.000	0.000	0.000
117	E	117	LEU	0	-0.021	-0.009	34.599	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:1:GLY)