FMO DATABASE

FMODB ID: YZ7N2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-853622.244768
FMO2-HF: Nuclear repulsion	811109.596734
FMO2-HF: Total energy	-42512.648034
FMO2-MP2: Total energy	-42637.001466

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.
-14.535	-8.591	12.389	-7.768	-10.563	0.02

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 : -0.873 / q_NPA : -0.951

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	0.032	0.015	3.862	-3.000	-1.496	-0.004	-0.688	-0.812	0.004
4	C	4	MET	0	-0.016	0.008	6.237	-3.310	-3.310	0.000	0.000	0.000	0.000
5	C	5	THR	0	-0.029	-0.012	8.676	-0.856	-0.856	0.000	0.000	0.000	0.000
6	C	6	GLN	0	0.029	-0.007	11.778	0.382	0.382	0.000	0.000	0.000	0.000
7	C	7	SER	0	-0.043	-0.003	14.863	-0.132	-0.132	0.000	0.000	0.000	0.000
8	C	8	PRO	0	0.046	0.020	18.502	-0.160	-0.160	0.000	0.000	0.000	0.000
9	C	9	LEU	0	0.060	0.023	15.683	0.245	0.245	0.000	0.000	0.000	0.000
10	C	10	SER	0	-0.054	-0.021	19.473	-0.137	-0.137	0.000	0.000	0.000	0.000
11	C	11	LEU	0	0.004	-0.008	23.041	-0.035	-0.035	0.000	0.000	0.000	0.000
12	C	12	PRO	0	0.006	0.004	25.460	-0.077	-0.077	0.000	0.000	0.000	0.000
13	C	13	VAL	0	-0.008	0.001	28.196	-0.040	-0.040	0.000	0.000	0.000	0.000
14	C	14	THR	0	0.032	0.011	30.950	-0.125	-0.125	0.000	0.000	0.000	0.000
15	C	15	PRO	0	-0.036	-0.032	34.392	0.034	0.034	0.000	0.000	0.000	0.000
16	C	16	GLY	0	0.003	0.008	34.658	-0.275	-0.275	0.000	0.000	0.000	0.000
17	C	17	GLU	-1	-0.897	-0.942	33.144	8.538	8.538	0.000	0.000	0.000	0.000
18	C	18	PRO	0	-0.072	-0.030	30.636	0.258	0.258	0.000	0.000	0.000	0.000
19	C	19	ALA	0	0.024	0.022	26.771	0.022	0.022	0.000	0.000	0.000	0.000
20	C	20	SER	0	-0.077	-0.069	23.557	0.102	0.102	0.000	0.000	0.000	0.000
21	C	21	ILE	0	0.011	0.016	18.450	-0.020	-0.020	0.000	0.000	0.000	0.000
22	C	22	SER	0	-0.005	0.003	18.856	0.021	0.021	0.000	0.000	0.000	0.000
23	C	23	CYS	0	-0.082	-0.032	12.535	0.669	0.669	0.000	0.000	0.000	0.000
24	C	24	ARG	1	0.945	0.992	12.332	-20.435	-20.435	0.000	0.000	0.000	0.000
25	C	25	SER	0	0.033	0.005	8.846	0.472	0.472	0.000	0.000	0.000	0.000
26	C	26	SER	0	-0.030	-0.011	6.797	-0.514	-0.514	0.000	0.000	0.000	0.000
27	C	27	GLN	0	0.014	0.011	7.946	-1.630	-1.630	0.000	0.000	0.000	0.000
28	C	28	ASN	0	0.022	0.014	9.913	0.346	0.346	0.000	0.000	0.000	0.000
29	C	29	ILE	0	0.040	0.023	7.601	2.090	2.090	0.000	0.000	0.000	0.000
30	C	30	VAL	0	-0.033	0.003	10.173	-0.709	-0.709	0.000	0.000	0.000	0.000
31	C	31	HIS	0	0.033	0.020	10.824	0.164	0.164	0.000	0.000	0.000	0.000
32	C	32	ASN	0	-0.011	-0.008	12.861	-0.956	-0.956	0.000	0.000	0.000	0.000
33	C	33	ASN	0	-0.015	-0.021	15.451	-0.709	-0.709	0.000	0.000	0.000	0.000
34	C	34	GLY	0	0.007	0.009	16.700	-0.866	-0.866	0.000	0.000	0.000	0.000
35	C	35	ILE	0	-0.046	-0.016	15.410	-0.263	-0.263	0.000	0.000	0.000	0.000
36	C	36	THR	0	0.021	0.010	13.385	1.171	1.171	0.000	0.000	0.000	0.000
37	C	37	TYR	0	0.015	0.012	10.877	-1.050	-1.050	0.000	0.000	0.000	0.000
38	C	38	LEU	0	0.002	0.006	10.815	1.637	1.637	0.000	0.000	0.000	0.000
39	C	39	GLU	-1	-0.906	-0.942	12.313	17.152	17.152	0.000	0.000	0.000	0.000
40	C	40	TRP	0	-0.004	-0.014	13.754	0.958	0.958	0.000	0.000	0.000	0.000
41	C	41	TYR	0	-0.002	-0.029	13.397	-0.941	-0.941	0.000	0.000	0.000	0.000
42	C	42	LEU	0	-0.010	-0.002	17.450	0.098	0.098	0.000	0.000	0.000	0.000
43	C	43	GLN	0	-0.025	-0.001	19.107	0.496	0.496	0.000	0.000	0.000	0.000
44	C	44	LYS	1	0.904	0.970	21.297	-10.985	-10.985	0.000	0.000	0.000	0.000
45	C	45	PRO	0	0.005	-0.020	24.844	0.252	0.252	0.000	0.000	0.000	0.000
46	C	46	GLY	0	-0.001	0.011	25.784	-0.338	-0.338	0.000	0.000	0.000	0.000
47	C	47	GLN	0	-0.036	-0.012	25.103	-0.206	-0.206	0.000	0.000	0.000	0.000
48	C	48	SER	0	0.030	0.001	21.424	0.464	0.464	0.000	0.000	0.000	0.000
49	C	49	PRO	0	-0.023	-0.014	17.174	-0.437	-0.437	0.000	0.000	0.000	0.000
50	C	50	GLN	0	-0.005	0.010	19.570	-0.266	-0.266	0.000	0.000	0.000	0.000
51	C	51	LEU	0	0.013	0.006	16.467	0.241	0.241	0.000	0.000	0.000	0.000
52	C	52	LEU	0	-0.061	-0.021	19.118	-0.743	-0.743	0.000	0.000	0.000	0.000
53	C	53	ILE	0	-0.010	-0.010	18.729	-0.635	-0.635	0.000	0.000	0.000	0.000
54	C	54	TYR	0	0.037	0.016	16.513	0.895	0.895	0.000	0.000	0.000	0.000
55	C	55	LYS	1	0.849	0.911	16.176	-13.616	-13.616	0.000	0.000	0.000	0.000
56	C	56	VAL	0	-0.013	0.006	15.514	-0.508	-0.508	0.000	0.000	0.000	0.000
57	C	57	SER	0	-0.016	-0.020	17.268	-0.155	-0.155	0.000	0.000	0.000	0.000
58	C	58	ASP	-1	-0.873	-0.903	20.568	11.912	11.912	0.000	0.000	0.000	0.000
59	C	59	ARG	1	0.897	0.939	21.364	-9.980	-9.980	0.000	0.000	0.000	0.000
60	C	60	PHE	0	0.020	0.012	21.300	-0.124	-0.124	0.000	0.000	0.000	0.000
61	C	61	SER	0	-0.015	-0.015	23.300	-0.386	-0.386	0.000	0.000	0.000	0.000
62	C	62	GLY	0	0.004	-0.004	26.620	0.093	0.093	0.000	0.000	0.000	0.000
63	C	63	VAL	0	-0.069	-0.010	23.606	-0.123	-0.123	0.000	0.000	0.000	0.000
64	C	64	PRO	0	0.018	0.003	26.992	-0.167	-0.167	0.000	0.000	0.000	0.000
65	C	65	ASP	-1	-0.862	-0.934	28.162	9.457	9.457	0.000	0.000	0.000	0.000
66	C	66	ARG	1	0.731	0.830	28.993	-9.688	-9.688	0.000	0.000	0.000	0.000
67	C	67	PHE	0	0.031	0.026	23.978	0.223	0.223	0.000	0.000	0.000	0.000
68	C	68	SER	0	0.003	-0.002	24.202	-0.189	-0.189	0.000	0.000	0.000	0.000
69	C	69	GLY	0	0.037	0.031	20.181	0.262	0.262	0.000	0.000	0.000	0.000
70	C	70	SER	0	-0.021	-0.020	19.991	-0.687	-0.687	0.000	0.000	0.000	0.000
71	C	71	GLY	0	0.060	0.016	18.417	0.518	0.518	0.000	0.000	0.000	0.000
72	C	72	SER	0	-0.001	0.000	17.977	-0.548	-0.548	0.000	0.000	0.000	0.000
73	C	73	GLY	0	0.033	0.023	15.273	-0.012	-0.012	0.000	0.000	0.000	0.000
74	C	74	THR	0	-0.012	-0.022	12.667	1.862	1.862	0.000	0.000	0.000	0.000
75	C	75	ASP	-1	-0.878	-0.929	13.752	17.439	17.439	0.000	0.000	0.000	0.000
76	C	76	PHE	0	-0.007	-0.020	12.565	-0.803	-0.803	0.000	0.000	0.000	0.000
77	C	77	THR	0	-0.046	-0.021	17.181	-0.120	-0.120	0.000	0.000	0.000	0.000
78	C	78	LEU	0	0.037	0.041	19.391	-0.312	-0.312	0.000	0.000	0.000	0.000
79	C	79	LYS	1	0.869	0.936	21.043	-12.255	-12.255	0.000	0.000	0.000	0.000
80	C	80	ILE	0	0.038	0.021	23.620	0.114	0.114	0.000	0.000	0.000	0.000
81	C	81	SER	0	-0.012	-0.007	27.031	-0.226	-0.226	0.000	0.000	0.000	0.000
82	C	82	ARG	1	0.818	0.887	30.556	-8.888	-8.888	0.000	0.000	0.000	0.000
83	C	83	VAL	0	0.018	0.010	28.825	0.040	0.040	0.000	0.000	0.000	0.000
84	C	84	GLU	-1	-0.793	-0.891	31.262	8.424	8.424	0.000	0.000	0.000	0.000
85	C	85	ALA	0	-0.005	-0.019	31.522	0.268	0.268	0.000	0.000	0.000	0.000
86	C	86	GLU	-1	-0.853	-0.916	30.247	10.075	10.075	0.000	0.000	0.000	0.000
87	C	87	ASP	-1	-0.749	-0.842	27.446	10.733	10.733	0.000	0.000	0.000	0.000
88	C	88	VAL	0	-0.026	0.012	26.159	0.497	0.497	0.000	0.000	0.000	0.000
89	C	89	GLY	0	0.032	0.002	24.032	0.000	0.000	0.000	0.000	0.000	0.000
90	C	90	VAL	0	-0.056	-0.013	17.888	-0.089	-0.089	0.000	0.000	0.000	0.000
91	C	91	TYR	0	0.025	-0.008	18.864	0.278	0.278	0.000	0.000	0.000	0.000
92	C	92	TYR	0	-0.002	-0.008	13.398	0.477	0.477	0.000	0.000	0.000	0.000
93	C	94	PHE	0	0.020	-0.013	8.102	1.422	1.422	0.000	0.000	0.000	0.000
94	C	95	GLN	0	0.013	0.003	3.606	-5.004	-4.813	0.003	-0.037	-0.157	0.000
95	C	96	GLY	0	0.054	0.019	6.734	2.593	2.593	0.000	0.000	0.000	0.000
96	C	97	SER	0	-0.081	-0.051	8.100	-1.580	-1.580	0.000	0.000	0.000	0.000
97	C	98	HIS	0	-0.003	-0.004	4.529	-0.872	-0.773	-0.001	-0.021	-0.077	0.000
98	C	99	ILE	0	-0.019	0.001	4.646	-1.098	-0.896	-0.001	-0.028	-0.173	0.000
99	C	100	PRO	0	0.021	0.011	1.736	-6.517	-3.962	8.552	-4.726	-6.381	0.039
100	C	101	PRO	0	0.008	-0.003	2.201	-1.907	-1.300	2.828	-1.636	-1.798	-0.023
101	C	102	THR	0	-0.041	-0.020	2.488	1.692	2.443	1.013	-0.630	-1.134	0.000
102	C	103	PHE	0	0.001	0.000	5.305	-3.523	-3.488	-0.001	-0.002	-0.031	0.000
103	C	104	GLY	0	0.026	0.010	7.911	2.232	2.232	0.000	0.000	0.000	0.000
104	C	105	GLN	0	-0.066	-0.053	10.471	-0.791	-0.791	0.000	0.000	0.000	0.000
105	C	106	GLY	0	0.022	0.029	12.567	-0.701	-0.701	0.000	0.000	0.000	0.000
106	C	107	THR	0	-0.063	-0.049	15.632	0.072	0.072	0.000	0.000	0.000	0.000
107	C	108	LYS	1	0.790	0.886	19.037	-11.970	-11.970	0.000	0.000	0.000	0.000
108	C	109	VAL	0	0.009	0.009	22.132	-0.240	-0.240	0.000	0.000	0.000	0.000
109	C	110	GLU	-1	-0.796	-0.887	25.192	11.156	11.156	0.000	0.000	0.000	0.000
110	C	111	ILE	0	0.020	0.022	28.763	-0.152	-0.152	0.000	0.000	0.000	0.000

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