FMO DATABASE

FMODB ID: 52GRZ

Calculation Name: 1WT5-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WT5

Chain ID: C

ChEMBL ID:

UniProt ID: P23083

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	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	110
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-853794.335713
FMO2-HF: Nuclear repulsion	811281.919636
FMO2-HF: Total energy	-42512.416076
FMO2-MP2: Total energy	-42636.788286

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(C:1:ASP)

Summations of interaction energy for fragment #1(C:1:ASP)

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.
-9.599	-2.71	11.161	-7.75	-10.301	0.025

Interaction energy analysis for fragmet #1(C:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.893 / q_NPA : -0.956

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	C	3	VAL	0	0.015	0.002	3.768	-2.334	-0.182	-0.009	-1.027	-1.116	0.007
4	C	4	MET	0	0.004	0.016	6.256	-2.742	-2.742	0.000	0.000	0.000	0.000
5	C	5	THR	0	-0.049	-0.037	8.864	-0.587	-0.587	0.000	0.000	0.000	0.000
6	C	6	GLN	0	0.021	-0.003	12.130	0.391	0.391	0.000	0.000	0.000	0.000
7	C	7	SER	0	-0.028	0.016	15.182	-0.044	-0.044	0.000	0.000	0.000	0.000
8	C	8	PRO	0	0.043	0.013	18.685	-0.071	-0.071	0.000	0.000	0.000	0.000
9	C	9	LEU	0	0.066	0.021	16.081	0.255	0.255	0.000	0.000	0.000	0.000
10	C	10	SER	0	-0.046	-0.012	19.942	-0.131	-0.131	0.000	0.000	0.000	0.000
11	C	11	LEU	0	-0.003	-0.020	23.494	-0.070	-0.070	0.000	0.000	0.000	0.000
12	C	12	PRO	0	0.023	0.006	25.577	-0.087	-0.087	0.000	0.000	0.000	0.000
13	C	13	VAL	0	0.001	0.006	28.082	-0.104	-0.104	0.000	0.000	0.000	0.000
14	C	14	THR	0	0.030	0.007	30.771	-0.141	-0.141	0.000	0.000	0.000	0.000
15	C	15	PRO	0	-0.040	-0.042	34.490	0.039	0.039	0.000	0.000	0.000	0.000
16	C	16	GLY	0	0.040	0.031	34.439	-0.284	-0.284	0.000	0.000	0.000	0.000
17	C	17	GLU	-1	-0.923	-0.955	33.344	8.529	8.529	0.000	0.000	0.000	0.000
18	C	18	PRO	0	-0.075	-0.034	30.363	0.273	0.273	0.000	0.000	0.000	0.000
19	C	19	ALA	0	0.030	0.032	26.673	0.023	0.023	0.000	0.000	0.000	0.000
20	C	20	SER	0	-0.068	-0.048	23.980	0.112	0.112	0.000	0.000	0.000	0.000
21	C	21	ILE	0	-0.002	0.011	18.389	0.055	0.055	0.000	0.000	0.000	0.000
22	C	22	SER	0	-0.007	0.003	18.759	0.008	0.008	0.000	0.000	0.000	0.000
23	C	23	CYS	0	-0.052	-0.023	12.628	0.738	0.738	0.000	0.000	0.000	0.000
24	C	24	ARG	1	0.968	1.007	12.598	-20.018	-20.018	0.000	0.000	0.000	0.000
25	C	25	SER	0	0.036	0.005	8.890	0.505	0.505	0.000	0.000	0.000	0.000
26	C	26	SER	0	-0.034	-0.008	6.819	-0.339	-0.339	0.000	0.000	0.000	0.000
27	C	27	GLN	0	0.032	0.014	7.999	-1.770	-1.770	0.000	0.000	0.000	0.000
28	C	28	ASN	0	0.009	0.016	9.670	1.024	1.024	0.000	0.000	0.000	0.000
29	C	29	ILE	0	0.030	0.012	7.588	1.989	1.989	0.000	0.000	0.000	0.000
30	C	30	VAL	0	-0.026	0.009	10.239	-0.530	-0.530	0.000	0.000	0.000	0.000
31	C	31	HIS	0	0.029	0.006	10.676	-0.444	-0.444	0.000	0.000	0.000	0.000
32	C	32	ASN	0	0.027	0.020	12.842	-1.195	-1.195	0.000	0.000	0.000	0.000
33	C	33	ASN	0	-0.046	-0.034	15.227	-0.748	-0.748	0.000	0.000	0.000	0.000
34	C	34	GLY	0	0.010	-0.001	16.572	-0.879	-0.879	0.000	0.000	0.000	0.000
35	C	35	ILE	0	-0.045	-0.007	15.358	-0.450	-0.450	0.000	0.000	0.000	0.000
36	C	36	THR	0	0.017	0.015	13.238	1.313	1.313	0.000	0.000	0.000	0.000
37	C	37	TYR	0	0.003	0.006	10.759	-1.133	-1.133	0.000	0.000	0.000	0.000
38	C	38	LEU	0	0.012	0.007	10.960	1.585	1.585	0.000	0.000	0.000	0.000
39	C	39	GLU	-1	-0.905	-0.948	12.264	17.387	17.387	0.000	0.000	0.000	0.000
40	C	40	TRP	0	0.006	-0.002	13.618	1.073	1.073	0.000	0.000	0.000	0.000
41	C	41	TYR	0	-0.029	-0.039	13.245	-0.913	-0.913	0.000	0.000	0.000	0.000
42	C	42	LEU	0	0.009	0.007	17.279	0.111	0.111	0.000	0.000	0.000	0.000
43	C	43	GLN	0	-0.012	-0.005	19.272	0.440	0.440	0.000	0.000	0.000	0.000
44	C	44	LYS	1	0.882	0.954	21.305	-10.980	-10.980	0.000	0.000	0.000	0.000
45	C	45	PRO	0	0.019	-0.015	24.963	0.249	0.249	0.000	0.000	0.000	0.000
46	C	46	GLY	0	-0.004	0.002	25.630	-0.360	-0.360	0.000	0.000	0.000	0.000
47	C	47	GLN	0	-0.038	-0.003	25.354	-0.203	-0.203	0.000	0.000	0.000	0.000
48	C	48	SER	0	0.001	-0.010	21.412	0.425	0.425	0.000	0.000	0.000	0.000
49	C	49	PRO	0	0.000	-0.006	17.200	-0.388	-0.388	0.000	0.000	0.000	0.000
50	C	50	GLN	0	-0.007	0.005	19.612	-0.400	-0.400	0.000	0.000	0.000	0.000
51	C	51	LEU	0	0.009	0.005	16.560	0.166	0.166	0.000	0.000	0.000	0.000
52	C	52	LEU	0	-0.034	-0.003	19.050	-0.694	-0.694	0.000	0.000	0.000	0.000
53	C	53	ILE	0	-0.021	-0.021	18.737	-0.669	-0.669	0.000	0.000	0.000	0.000
54	C	54	TYR	0	0.041	0.012	16.541	0.910	0.910	0.000	0.000	0.000	0.000
55	C	55	LYS	1	0.901	0.952	16.091	-13.842	-13.842	0.000	0.000	0.000	0.000
56	C	56	VAL	0	-0.024	0.011	15.727	-0.690	-0.690	0.000	0.000	0.000	0.000
57	C	57	SER	0	-0.045	-0.039	17.532	-0.172	-0.172	0.000	0.000	0.000	0.000
58	C	58	ASP	-1	-0.889	-0.922	20.501	11.992	11.992	0.000	0.000	0.000	0.000
59	C	59	ARG	1	0.891	0.941	21.291	-10.065	-10.065	0.000	0.000	0.000	0.000
60	C	60	PHE	0	0.012	0.010	21.352	-0.146	-0.146	0.000	0.000	0.000	0.000
61	C	61	SER	0	0.009	-0.005	23.341	-0.353	-0.353	0.000	0.000	0.000	0.000
62	C	62	GLY	0	-0.006	-0.010	26.588	0.133	0.133	0.000	0.000	0.000	0.000
63	C	63	VAL	0	-0.066	-0.012	23.542	-0.145	-0.145	0.000	0.000	0.000	0.000
64	C	64	PRO	0	0.012	0.000	26.954	-0.137	-0.137	0.000	0.000	0.000	0.000
65	C	65	ASP	-1	-0.915	-0.974	28.088	9.545	9.545	0.000	0.000	0.000	0.000
66	C	66	ARG	1	0.747	0.844	29.187	-9.682	-9.682	0.000	0.000	0.000	0.000
67	C	67	PHE	0	0.010	0.016	24.122	0.230	0.230	0.000	0.000	0.000	0.000
68	C	68	SER	0	0.006	-0.001	24.250	-0.204	-0.204	0.000	0.000	0.000	0.000
69	C	69	GLY	0	0.042	0.036	20.456	0.233	0.233	0.000	0.000	0.000	0.000
70	C	70	SER	0	-0.024	-0.011	20.390	-0.677	-0.677	0.000	0.000	0.000	0.000
71	C	71	GLY	0	0.067	0.018	18.711	0.577	0.577	0.000	0.000	0.000	0.000
72	C	72	SER	0	-0.035	-0.018	17.755	-0.341	-0.341	0.000	0.000	0.000	0.000
73	C	73	GLY	0	0.041	0.011	15.444	0.080	0.080	0.000	0.000	0.000	0.000
74	C	74	THR	0	-0.012	-0.014	12.691	1.699	1.699	0.000	0.000	0.000	0.000
75	C	75	ASP	-1	-0.894	-0.932	14.238	16.993	16.993	0.000	0.000	0.000	0.000
76	C	76	PHE	0	-0.004	-0.016	12.919	-0.724	-0.724	0.000	0.000	0.000	0.000
77	C	77	THR	0	-0.044	-0.024	17.200	-0.148	-0.148	0.000	0.000	0.000	0.000
78	C	78	LEU	0	0.013	0.019	19.451	-0.298	-0.298	0.000	0.000	0.000	0.000
79	C	79	LYS	1	0.887	0.915	21.161	-12.011	-12.011	0.000	0.000	0.000	0.000
80	C	80	ILE	0	0.025	0.021	23.828	-0.027	-0.027	0.000	0.000	0.000	0.000
81	C	81	SER	0	-0.014	-0.008	27.126	-0.250	-0.250	0.000	0.000	0.000	0.000
82	C	82	ARG	1	0.879	0.938	30.524	-8.915	-8.915	0.000	0.000	0.000	0.000
83	C	83	VAL	0	0.009	0.007	28.870	0.078	0.078	0.000	0.000	0.000	0.000
84	C	84	GLU	-1	-0.812	-0.914	31.083	8.448	8.448	0.000	0.000	0.000	0.000
85	C	85	ALA	0	0.029	0.001	31.430	0.254	0.254	0.000	0.000	0.000	0.000
86	C	86	GLU	-1	-0.868	-0.929	30.271	10.153	10.153	0.000	0.000	0.000	0.000
87	C	87	ASP	-1	-0.730	-0.832	27.564	10.752	10.752	0.000	0.000	0.000	0.000
88	C	88	VAL	0	-0.036	0.009	26.359	0.478	0.478	0.000	0.000	0.000	0.000
89	C	89	GLY	0	0.024	0.000	24.382	-0.007	-0.007	0.000	0.000	0.000	0.000
90	C	90	VAL	0	-0.059	-0.016	18.131	-0.101	-0.101	0.000	0.000	0.000	0.000
91	C	91	TYR	0	0.008	-0.019	18.969	0.314	0.314	0.000	0.000	0.000	0.000
92	C	92	TYR	0	0.005	0.007	13.493	0.478	0.478	0.000	0.000	0.000	0.000
93	C	94	PHE	0	0.021	-0.012	8.390	1.516	1.516	0.000	0.000	0.000	0.000
94	C	95	GLN	0	0.022	0.017	3.453	-5.347	-5.105	0.007	-0.066	-0.183	0.000
95	C	96	GLY	0	0.043	0.011	6.614	2.765	2.765	0.000	0.000	0.000	0.000
96	C	97	SER	0	-0.098	-0.061	8.101	-1.140	-1.140	0.000	0.000	0.000	0.000
97	C	98	HIS	0	0.022	0.001	4.196	-1.598	-1.396	0.003	-0.068	-0.137	0.000
98	C	99	ILE	0	-0.029	0.012	4.403	-0.221	0.046	-0.001	-0.047	-0.220	0.000
99	C	100	PRO	0	-0.015	-0.005	1.691	-4.168	-2.440	9.432	-4.929	-6.230	0.037
100	C	101	PRO	0	0.052	0.007	2.387	-1.242	0.152	1.327	-1.239	-1.483	-0.018
101	C	102	THR	0	-0.035	-0.009	2.688	1.314	2.218	0.402	-0.374	-0.932	-0.001
102	C	103	PHE	0	-0.003	-0.005	5.431	-3.201	-3.201	0.000	0.000	0.000	0.000
103	C	104	GLY	0	0.007	0.010	8.472	1.596	1.596	0.000	0.000	0.000	0.000
104	C	105	GLN	0	-0.042	-0.040	10.834	-0.410	-0.410	0.000	0.000	0.000	0.000
105	C	106	GLY	0	0.018	0.015	12.907	-0.571	-0.571	0.000	0.000	0.000	0.000
106	C	107	THR	0	-0.068	-0.039	15.940	-0.067	-0.067	0.000	0.000	0.000	0.000
107	C	108	LYS	1	0.810	0.892	19.247	-11.825	-11.825	0.000	0.000	0.000	0.000
108	C	109	VAL	0	-0.001	0.015	22.404	-0.310	-0.310	0.000	0.000	0.000	0.000
109	C	110	GLU	-1	-0.815	-0.905	25.369	11.032	11.032	0.000	0.000	0.000	0.000
110	C	111	ILE	0	0.008	0.031	28.836	-0.116	-0.116	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:ASP)