FMO DATABASE

FMODB ID: 14M4Z

Calculation Name: 2V94-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2V94

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UY20

Base Structure: X-ray

Registration Date: 2023-06-19

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	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	96
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-764565.742415
FMO2-HF: Nuclear repulsion	724354.585235
FMO2-HF: Total energy	-40211.15718
FMO2-MP2: Total energy	-40328.316915

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:-3:PHE)

Summations of interaction energy for fragment #1(A:-3:PHE)

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.
-5.896	-2.407	1.894	-2.166	-3.217	-0.008

Interaction energy analysis for fragmet #1(A:-3:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.004

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

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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	-1	LEU	0	-0.010	0.006	2.435	-5.246	-2.212	1.889	-2.118	-2.805	-0.008
4	A	0	GLU	-1	-0.757	-0.866	3.574	-1.669	-1.214	0.005	-0.048	-0.412	0.000
5	A	1	MET	0	-0.079	-0.031	5.496	0.380	0.380	0.000	0.000	0.000	0.000
6	A	2	GLU	-1	-0.845	-0.928	8.389	-0.478	-0.478	0.000	0.000	0.000	0.000
7	A	3	ILE	0	-0.026	-0.023	9.432	0.040	0.040	0.000	0.000	0.000	0.000
8	A	4	LYS	1	0.904	0.949	13.186	0.305	0.305	0.000	0.000	0.000	0.000
9	A	5	ILE	0	0.016	0.001	15.389	0.002	0.002	0.000	0.000	0.000	0.000
10	A	6	THR	0	-0.036	-0.028	18.983	0.000	0.000	0.000	0.000	0.000	0.000
11	A	7	GLU	-1	-0.865	-0.926	21.625	-0.092	-0.092	0.000	0.000	0.000	0.000
12	A	8	VAL	0	0.025	0.012	23.982	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	9	LYS	1	0.823	0.910	26.510	0.100	0.100	0.000	0.000	0.000	0.000
14	A	10	GLU	-1	-0.748	-0.839	29.348	-0.063	-0.063	0.000	0.000	0.000	0.000
15	A	11	ASN	0	0.010	0.002	32.104	0.012	0.012	0.000	0.000	0.000	0.000
16	A	12	LYS	1	0.927	0.939	34.695	0.048	0.048	0.000	0.000	0.000	0.000
17	A	13	LEU	0	0.016	0.027	37.473	0.002	0.002	0.000	0.000	0.000	0.000
18	A	14	ILE	0	0.012	0.002	35.851	0.002	0.002	0.000	0.000	0.000	0.000
19	A	15	GLY	0	0.023	0.030	36.136	0.001	0.001	0.000	0.000	0.000	0.000
20	A	16	ARG	1	0.803	0.874	31.275	0.090	0.090	0.000	0.000	0.000	0.000
21	A	17	LYS	1	0.889	0.945	26.382	0.065	0.065	0.000	0.000	0.000	0.000
22	A	18	GLU	-1	-0.819	-0.865	28.247	-0.102	-0.102	0.000	0.000	0.000	0.000
23	A	19	ILE	0	0.029	0.011	22.074	0.005	0.005	0.000	0.000	0.000	0.000
24	A	20	TYR	0	0.020	0.007	23.471	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	21	PHE	0	0.031	0.014	17.362	0.007	0.007	0.000	0.000	0.000	0.000
26	A	22	GLU	-1	-0.832	-0.899	16.290	-0.310	-0.310	0.000	0.000	0.000	0.000
27	A	23	ILE	0	0.014	0.003	13.192	0.002	0.002	0.000	0.000	0.000	0.000
28	A	24	TYR	0	-0.030	-0.024	8.811	0.065	0.065	0.000	0.000	0.000	0.000
29	A	25	HIS	0	0.048	0.034	9.569	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	26	PRO	0	0.011	0.008	6.711	0.109	0.109	0.000	0.000	0.000	0.000
31	A	27	GLY	0	0.038	0.007	8.647	-0.199	-0.199	0.000	0.000	0.000	0.000
32	A	28	GLU	-1	-0.879	-0.932	9.221	-1.314	-1.314	0.000	0.000	0.000	0.000
33	A	29	PRO	0	-0.018	-0.008	12.126	0.115	0.115	0.000	0.000	0.000	0.000
34	A	30	THR	0	-0.036	-0.024	14.107	-0.061	-0.061	0.000	0.000	0.000	0.000
35	A	31	PRO	0	0.018	0.014	13.085	0.024	0.024	0.000	0.000	0.000	0.000
36	A	32	SER	0	-0.014	-0.038	15.258	0.085	0.085	0.000	0.000	0.000	0.000
37	A	33	ARG	1	0.819	0.862	17.569	0.204	0.204	0.000	0.000	0.000	0.000
38	A	34	LYS	1	0.924	0.968	15.785	0.385	0.385	0.000	0.000	0.000	0.000
39	A	35	ASP	-1	-0.828	-0.877	13.543	-0.467	-0.467	0.000	0.000	0.000	0.000
40	A	36	VAL	0	0.002	-0.002	14.908	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	37	LYS	1	0.834	0.928	16.495	0.171	0.171	0.000	0.000	0.000	0.000
42	A	38	GLY	0	0.022	0.012	16.219	0.029	0.029	0.000	0.000	0.000	0.000
43	A	39	LYS	1	0.836	0.888	8.217	0.968	0.968	0.000	0.000	0.000	0.000
44	A	40	LEU	0	-0.032	-0.014	14.441	0.038	0.038	0.000	0.000	0.000	0.000
45	A	41	VAL	0	-0.020	-0.011	17.482	0.027	0.027	0.000	0.000	0.000	0.000
46	A	42	ALA	0	-0.002	-0.005	14.789	0.029	0.029	0.000	0.000	0.000	0.000
47	A	43	MET	0	-0.076	-0.029	12.342	0.047	0.047	0.000	0.000	0.000	0.000
48	A	44	LEU	0	-0.072	-0.050	16.423	0.016	0.016	0.000	0.000	0.000	0.000
49	A	45	ASP	-1	-0.924	-0.937	19.931	0.005	0.005	0.000	0.000	0.000	0.000
50	A	46	LEU	0	-0.044	-0.006	21.789	0.002	0.002	0.000	0.000	0.000	0.000
51	A	47	ASN	0	0.033	-0.006	23.070	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	48	PRO	0	0.044	0.011	22.272	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	49	GLU	-1	-0.881	-0.931	24.225	-0.062	-0.062	0.000	0.000	0.000	0.000
54	A	50	THR	0	-0.017	-0.028	27.485	0.000	0.000	0.000	0.000	0.000	0.000
55	A	51	THR	0	-0.020	-0.008	22.252	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	52	VAL	0	-0.006	-0.007	25.572	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	53	ILE	0	-0.011	-0.003	20.602	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	54	GLN	0	0.054	0.053	24.888	0.005	0.005	0.000	0.000	0.000	0.000
59	A	55	TYR	0	-0.016	-0.042	24.587	0.000	0.000	0.000	0.000	0.000	0.000
60	A	56	ILE	0	0.073	0.034	19.207	0.000	0.000	0.000	0.000	0.000	0.000
61	A	57	ARG	1	0.825	0.933	21.569	0.214	0.214	0.000	0.000	0.000	0.000
62	A	58	SER	0	0.061	0.010	18.837	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	59	TYR	0	0.006	-0.009	20.077	0.030	0.030	0.000	0.000	0.000	0.000
64	A	60	PHE	0	0.021	0.002	20.328	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	61	GLY	0	0.029	0.032	21.018	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	62	SER	0	-0.059	-0.039	17.599	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	63	TYR	0	0.046	0.039	12.325	0.009	0.009	0.000	0.000	0.000	0.000
68	A	64	LYS	1	0.830	0.938	12.056	0.491	0.491	0.000	0.000	0.000	0.000
69	A	65	SER	0	0.022	0.009	15.311	0.066	0.066	0.000	0.000	0.000	0.000
70	A	66	LYS	1	0.866	0.921	17.473	0.294	0.294	0.000	0.000	0.000	0.000
71	A	67	GLY	0	0.006	0.003	20.022	0.001	0.001	0.000	0.000	0.000	0.000
72	A	68	TYR	0	-0.060	-0.041	21.743	0.011	0.011	0.000	0.000	0.000	0.000
73	A	69	ALA	0	-0.021	-0.009	23.005	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	70	LYS	1	0.814	0.886	24.988	0.129	0.129	0.000	0.000	0.000	0.000
75	A	71	TYR	0	0.028	0.017	25.840	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	72	TYR	0	-0.013	-0.030	27.871	0.009	0.009	0.000	0.000	0.000	0.000
77	A	73	TYR	0	-0.050	-0.057	30.542	0.001	0.001	0.000	0.000	0.000	0.000
78	A	74	ASP	-1	-0.796	-0.894	32.867	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	75	LYS	1	0.904	0.940	33.022	0.041	0.041	0.000	0.000	0.000	0.000
80	A	76	ASP	-1	-0.820	-0.906	34.492	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	77	ARG	1	0.825	0.900	36.861	0.048	0.048	0.000	0.000	0.000	0.000
82	A	78	MET	0	-0.039	-0.003	31.323	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	79	LEU	0	0.000	-0.008	34.993	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	80	TYR	0	-0.033	-0.004	37.066	0.000	0.000	0.000	0.000	0.000	0.000
85	A	81	ILE	0	-0.085	-0.036	36.003	0.001	0.001	0.000	0.000	0.000	0.000
86	A	82	GLU	-1	-0.802	-0.850	32.174	-0.113	-0.113	0.000	0.000	0.000	0.000
87	A	83	PRO	0	0.016	0.007	34.543	0.002	0.002	0.000	0.000	0.000	0.000
88	A	84	GLU	-1	-0.804	-0.903	34.116	-0.091	-0.091	0.000	0.000	0.000	0.000
89	A	85	TYR	0	-0.027	-0.021	32.898	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	86	ILE	0	-0.100	-0.046	29.452	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	87	LEU	0	0.052	0.015	29.276	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	88	ILE	0	0.029	0.016	29.114	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	89	ARG	1	0.856	0.941	26.693	0.159	0.159	0.000	0.000	0.000	0.000
94	A	90	ASP	-1	-0.771	-0.866	24.782	-0.210	-0.210	0.000	0.000	0.000	0.000
95	A	91	GLY	0	-0.020	-0.011	25.037	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	92	ILE	0	-0.058	-0.012	26.405	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:PHE)