FMO DATABASE

FMODB ID: 2JYJR

Calculation Name: 4CW9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CW9

Chain ID: A

ChEMBL ID:

UniProt ID: M7X179

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	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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-793275.465677
FMO2-HF: Nuclear repulsion	752881.306577
FMO2-HF: Total energy	-40394.1591
FMO2-MP2: Total energy	-40511.513757

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.
-2.053	0.799	0.01	-1.346	-1.517	0.003

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 : 0.025 / 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

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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	4	LEU	0	-0.020	-0.003	3.714	-0.669	1.408	0.001	-1.084	-0.994	0.004
4	A	5	HIS	0	-0.005	-0.011	5.298	0.378	0.378	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.038	-0.017	8.910	0.119	0.119	0.000	0.000	0.000	0.000
6	A	7	ASN	0	0.061	0.014	12.373	-0.034	-0.034	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.034	0.022	15.896	0.048	0.048	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.016	-0.002	17.197	-0.057	-0.057	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.853	-0.913	18.869	-0.307	-0.307	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.036	-0.023	14.260	0.013	0.013	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.004	0.011	13.756	-0.078	-0.078	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.008	-0.022	15.489	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.004	0.004	16.267	0.009	0.009	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.008	0.009	9.710	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.030	-0.037	13.894	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.060	-0.027	16.123	0.059	0.059	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.041	-0.023	13.442	0.057	0.057	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.872	-0.908	9.995	-1.150	-1.150	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.826	0.895	13.316	0.391	0.391	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.004	-0.015	12.332	0.086	0.086	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.010	0.021	11.076	-0.205	-0.205	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.008	-0.005	10.602	0.211	0.211	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.020	0.009	10.867	-0.242	-0.242	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.886	-0.954	11.898	-0.440	-0.440	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.005	-0.002	13.725	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.025	0.000	12.540	0.063	0.063	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.054	0.029	16.508	0.007	0.007	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.023	-0.006	16.705	0.011	0.011	0.000	0.000	0.000	0.000
29	A	30	TRP	0	-0.040	-0.026	18.428	0.032	0.032	0.000	0.000	0.000	0.000
30	A	31	CYS	0	-0.080	-0.056	20.015	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.081	0.041	22.252	0.004	0.004	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.031	-0.008	24.870	0.012	0.012	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.011	-0.007	22.740	0.006	0.006	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.956	0.982	16.890	0.050	0.050	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.099	0.036	15.679	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.007	0.004	14.206	0.041	0.041	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.040	0.022	11.559	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.009	0.001	10.139	-0.072	-0.072	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.026	-0.006	9.877	0.034	0.034	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.043	0.023	7.792	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.836	-0.924	5.397	-1.140	-1.140	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.861	-0.923	5.630	0.091	0.091	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.017	-0.011	8.306	0.116	0.116	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.024	0.015	3.583	-0.174	0.004	0.008	-0.059	-0.127	0.000
45	A	46	GLY	0	-0.013	0.001	3.881	-0.712	-0.412	0.001	-0.136	-0.166	-0.001
46	A	47	GLN	0	-0.112	-0.053	5.076	0.185	0.211	-0.001	0.000	-0.025	0.000
47	A	48	TYR	0	-0.063	-0.053	7.022	0.159	0.159	0.000	0.000	0.000	0.000
48	A	49	ASN	0	0.010	-0.010	3.771	-0.480	-0.209	0.001	-0.067	-0.205	0.000
49	A	50	ASN	0	-0.043	-0.015	5.672	-0.089	-0.089	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.031	-0.011	7.628	0.203	0.203	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.850	0.910	5.816	1.051	1.051	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.039	0.025	5.548	0.556	0.556	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.011	-0.006	6.645	-0.669	-0.669	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.816	0.914	8.464	0.886	0.886	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.007	-0.007	10.771	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.851	-0.929	14.030	-0.241	-0.241	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.018	-0.028	15.957	0.019	0.019	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.839	-0.899	19.567	-0.170	-0.170	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.121	-0.069	17.359	0.033	0.033	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.030	0.025	17.361	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.913	-0.945	19.505	-0.187	-0.187	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.839	-0.924	21.927	-0.270	-0.270	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.014	0.010	16.839	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	CYS	0	-0.040	-0.010	20.733	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.000	0.004	22.668	0.013	0.013	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.024	-0.007	22.909	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	68	TYR	0	0.079	0.025	18.182	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.785	0.898	23.024	0.233	0.233	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.023	0.028	20.697	0.011	0.011	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.880	0.925	23.867	0.218	0.218	0.000	0.000	0.000	0.000
71	A	72	SER	0	0.014	0.020	23.162	0.024	0.024	0.000	0.000	0.000	0.000
72	A	73	MET	0	-0.022	0.049	19.463	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.024	0.009	16.836	0.037	0.037	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.067	-0.049	18.345	0.040	0.040	0.000	0.000	0.000	0.000
75	A	76	PHE	0	0.026	0.012	13.118	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.001	-0.011	16.132	0.068	0.068	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.014	0.013	14.874	-0.094	-0.094	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.006	-0.010	15.524	0.088	0.088	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.929	0.961	15.620	0.268	0.268	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.848	-0.903	17.637	-0.322	-0.322	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.055	0.045	18.405	0.041	0.041	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.025	-0.009	19.991	0.012	0.012	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.779	-0.867	20.108	-0.391	-0.391	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.070	-0.037	19.306	0.054	0.054	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.868	0.927	19.523	0.360	0.360	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.803	0.862	19.761	0.285	0.285	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.043	-0.017	17.307	0.036	0.036	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.002	-0.015	20.817	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.057	0.038	20.927	0.026	0.026	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.000	-0.016	18.458	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.796	-0.883	19.423	-0.162	-0.162	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.855	0.904	14.288	0.063	0.063	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.064	-0.034	17.717	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.022	0.008	19.682	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.001	0.003	12.267	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.849	0.910	15.231	0.149	0.149	0.000	0.000	0.000	0.000
97	A	98	GLN	0	0.006	-0.006	16.328	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	99	MET	0	-0.111	-0.019	15.100	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.046	0.023	11.022	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.792	-0.872	13.864	-0.250	-0.250	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.077	-0.030	16.167	0.040	0.040	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.031	0.000	13.886	0.023	0.023	0.000	0.000	0.000	0.000

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