FMO DATABASE

FMODB ID: 89JJY

Calculation Name: 3CWI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CWI

Chain ID: A

ChEMBL ID:

UniProt ID: Q39VC5

Base Structure: X-ray

Registration Date: 2023-09-20

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	69
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-363430.661166
FMO2-HF: Nuclear repulsion	337558.531021
FMO2-HF: Total energy	-25872.130145
FMO2-MP2: Total energy	-25947.090612

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-19.919	-8.188	20.119	-9.21	-22.64	-0.071

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.028

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	3	LEU	0	0.007	0.025	2.224	-2.224	1.140	1.470	-1.772	-3.063	0.006
4	A	4	THR	0	-0.043	-0.014	4.770	0.210	0.278	-0.001	-0.012	-0.055	0.000
5	A	5	VAL	0	0.034	0.010	6.743	0.112	0.112	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.016	0.005	9.157	0.085	0.085	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.001	-0.001	12.058	0.047	0.047	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.860	0.922	12.101	0.651	0.651	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.001	-0.003	9.660	-0.088	-0.088	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.020	0.007	6.676	0.156	0.156	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.027	0.011	3.463	-0.187	0.117	0.004	-0.106	-0.202	0.000
12	A	12	VAL	0	-0.023	-0.001	2.299	0.361	2.003	2.151	-1.145	-2.648	0.003
13	A	13	ASP	-1	-0.913	-0.947	1.993	-11.497	-12.305	6.129	-2.596	-2.725	-0.024
14	A	14	GLY	0	-0.048	-0.037	4.304	0.573	0.673	-0.001	-0.011	-0.088	0.000
15	A	15	ALA	0	-0.036	-0.017	3.484	0.327	0.882	0.022	-0.119	-0.458	0.000
16	A	16	GLU	-1	-0.912	-0.953	2.429	-0.039	2.512	2.147	-1.847	-2.850	-0.020
17	A	17	SER	0	-0.092	-0.056	2.947	-0.022	0.726	3.178	-1.510	-2.416	-0.002
18	A	18	LEU	0	0.012	0.009	3.734	0.130	-1.281	-0.004	2.147	-0.732	-0.001
19	A	19	ASN	0	0.040	0.060	5.624	-0.742	-0.742	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.061	0.013	8.190	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.033	-0.042	9.469	-0.107	-0.107	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.923	-0.978	8.947	1.163	1.163	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.004	0.010	5.648	-0.135	-0.135	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.019	-0.013	8.501	-0.229	-0.229	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.022	-0.001	11.853	-0.106	-0.106	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.001	0.008	9.279	-0.087	-0.087	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.046	-0.026	7.887	-0.132	-0.132	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.853	0.934	11.369	0.193	0.193	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.002	0.006	12.560	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.001	-0.005	15.193	0.046	0.046	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.006	0.005	18.896	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.070	0.036	16.656	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.907	-0.956	18.157	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.087	-0.047	21.132	0.014	0.014	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.012	0.024	16.358	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.034	-0.030	17.473	0.035	0.035	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.001	-0.011	11.132	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.889	-0.938	13.316	-0.178	-0.178	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.016	-0.013	7.076	-0.100	-0.100	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.051	-0.042	8.522	-0.066	-0.066	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.003	0.009	11.561	0.052	0.052	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.949	-0.957	13.969	0.022	0.022	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.007	-0.010	14.407	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.018	-0.009	10.777	0.033	0.033	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.940	-0.966	15.513	0.048	0.048	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.868	0.911	16.663	0.017	0.017	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.930	-0.960	17.415	0.133	0.133	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.002	0.002	15.549	0.029	0.029	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.018	0.001	12.868	0.032	0.032	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.817	-0.895	11.909	0.394	0.394	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.060	-0.027	12.664	0.099	0.099	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.036	-0.025	9.359	0.061	0.061	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.083	-0.050	5.569	0.132	0.132	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.009	0.008	2.536	-0.683	-0.128	0.321	-0.210	-0.666	0.000
55	A	55	LYS	1	0.947	0.939	2.663	-2.186	-0.520	1.345	-0.976	-2.035	-0.013
56	A	56	ASP	-1	-0.838	-0.927	2.401	-6.866	-3.787	3.270	-2.300	-4.049	-0.019
57	A	57	GLY	0	-0.057	-0.035	3.085	1.656	0.779	0.089	1.257	-0.469	-0.001
58	A	58	ASP	-1	-0.826	-0.886	4.405	-0.330	-0.135	-0.001	-0.010	-0.184	0.000
59	A	59	ALA	0	-0.038	-0.034	6.233	-0.379	-0.379	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.002	0.004	6.487	0.192	0.192	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.942	-0.981	9.038	-0.478	-0.478	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.031	-0.017	9.294	0.058	0.058	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.011	0.011	14.390	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.025	-0.036	17.790	0.011	0.011	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.003	0.012	20.259	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.014	-0.018	24.394	0.013	0.013	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.013	0.000	27.819	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.033	-0.008	31.248	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.008	0.008	30.776	0.004	0.004	0.000	0.000	0.000	0.000

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