FMO DATABASE

FMODB ID: VR7V1

Calculation Name: 3UCS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UCS

Chain ID: A

ChEMBL ID:

UniProt ID: P36659

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptH
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	99
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-650732.825522
FMO2-HF: Nuclear repulsion	611743.793242
FMO2-HF: Total energy	-38989.03228
FMO2-MP2: Total energy	-39104.063275

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-0.108	1.421	-0.02	-0.77	-0.739	0.001

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.011

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	4	VAL	0	0.021	0.011	3.854	-0.542	0.987	-0.020	-0.770	-0.739	0.001
4	A	5	THR	0	0.004	0.006	6.175	0.250	0.250	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.024	-0.012	9.484	0.000	0.000	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.006	0.008	11.812	0.049	0.049	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.048	-0.027	14.382	-0.031	-0.031	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.086	0.040	17.955	0.022	0.022	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.089	0.031	20.979	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.016	-0.004	23.813	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.856	-0.919	21.024	-0.110	-0.110	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.014	-0.010	22.088	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	14	CYS	0	-0.032	0.001	23.881	0.003	0.003	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.025	-0.006	26.292	0.002	0.002	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.813	0.896	19.241	0.127	0.127	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.034	-0.043	25.769	0.005	0.005	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.032	-0.004	28.408	0.004	0.004	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.034	-0.006	29.624	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.049	0.020	30.181	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.780	-0.916	28.097	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.963	-0.956	29.812	0.004	0.004	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.838	-0.921	32.072	0.002	0.002	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.028	-0.013	26.062	0.005	0.005	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.033	-0.029	27.408	0.007	0.007	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.892	-0.948	28.728	0.027	0.027	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.001	-0.015	26.618	0.006	0.006	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.040	-0.015	23.612	0.008	0.008	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.036	-0.007	26.037	0.010	0.010	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.071	-0.039	28.729	0.006	0.006	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.024	-0.003	25.545	0.004	0.004	0.000	0.000	0.000	0.000
31	A	32	MET	0	-0.080	-0.018	25.403	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.037	-0.022	21.766	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.908	-0.960	18.927	0.158	0.158	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.057	-0.017	18.437	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	HIS	0	-0.031	-0.069	11.209	0.036	0.036	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.052	-0.028	13.059	0.008	0.008	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.019	0.016	16.704	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.009	-0.021	19.974	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.024	0.011	17.879	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.903	-0.950	20.021	0.004	0.004	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.085	-0.042	20.048	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	43	TRP	0	0.004	0.006	19.204	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.027	-0.019	14.906	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	45	PHE	0	0.033	0.020	16.934	0.032	0.032	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.688	-0.775	13.911	0.004	0.004	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.924	-0.983	15.925	-0.078	-0.078	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.084	-0.076	16.820	0.018	0.018	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.061	0.020	18.804	0.010	0.010	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.005	0.006	20.726	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.047	-0.015	21.342	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.032	-0.013	21.556	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.046	0.020	24.851	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	HIS	0	0.012	0.005	26.279	0.006	0.006	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.789	0.887	27.714	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.034	0.020	29.162	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.041	0.023	30.865	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.873	0.943	28.776	0.005	0.005	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.033	0.020	33.757	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.962	0.991	35.119	0.003	0.003	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.040	-0.021	36.421	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-1.010	-0.993	37.994	0.009	0.009	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.063	-0.056	38.777	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.963	-0.966	40.546	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.076	-0.028	38.323	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.854	-0.938	38.294	0.019	0.019	0.000	0.000	0.000	0.000
66	A	67	TRP	0	-0.002	-0.037	32.696	0.003	0.003	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.038	0.025	34.021	0.004	0.004	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.003	0.004	35.458	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.026	-0.005	32.367	0.002	0.002	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.045	0.014	31.095	0.003	0.003	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.015	-0.008	32.155	0.005	0.005	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.019	0.005	34.689	0.002	0.002	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.008	-0.008	29.817	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.027	0.028	30.736	0.005	0.005	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.021	-0.019	31.856	0.003	0.003	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.007	-0.001	33.868	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.859	-0.913	28.498	0.056	0.056	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.791	-0.867	31.266	0.069	0.069	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.024	-0.014	33.404	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.033	0.017	31.708	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.756	0.836	30.693	-0.069	-0.069	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.034	0.017	32.473	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.005	0.000	35.975	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.920	0.954	29.026	-0.062	-0.062	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.934	-0.960	34.397	0.055	0.055	0.000	0.000	0.000	0.000
86	A	87	ASN	0	0.024	0.030	35.852	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.910	0.931	36.956	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.003	0.002	33.000	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.019	-0.011	37.267	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	GLN	0	0.030	0.016	40.345	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.012	-0.016	36.616	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.903	0.955	34.809	-0.052	-0.052	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.033	0.028	41.695	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.010	0.007	44.084	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.937	0.970	37.956	-0.039	-0.039	0.000	0.000	0.000	0.000
96	A	97	PHE	0	-0.031	-0.017	44.393	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.000	-0.013	46.875	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.039	0.003	46.999	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	HIS	0	-0.057	-0.019	44.279	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)