FMO DATABASE

FMODB ID: 43YNN

Calculation Name: 3A2E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3A2E

Chain ID: A

ChEMBL ID:

UniProt ID: A4ZDL6

Base Structure: X-ray

Registration Date: 2023-03-14

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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-810775.627108
FMO2-HF: Nuclear repulsion	768549.145459
FMO2-HF: Total energy	-42226.481649
FMO2-MP2: Total energy	-42345.370197

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:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-22.332	-18.952	18.889	-10.646	-11.623	-0.084

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.003

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	3	THR	0	-0.029	-0.027	2.495	-0.995	0.884	0.484	-0.920	-1.443	0.004
4	A	4	ALA	0	0.047	0.033	5.024	0.003	0.130	-0.001	-0.010	-0.116	0.000
5	A	5	PHE	0	-0.018	-0.027	8.398	-0.025	-0.025	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.002	0.012	9.981	0.009	0.009	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.005	-0.003	12.620	0.001	0.001	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.012	-0.006	14.124	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.003	0.010	16.743	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	CYS	0	-0.008	-0.002	17.031	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.004	0.009	21.827	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.054	0.021	25.120	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.028	0.021	27.934	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.827	0.915	24.000	0.013	0.013	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.020	-0.012	23.144	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.015	0.011	27.319	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.037	0.011	29.382	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.045	0.021	29.631	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.012	0.011	28.844	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.052	0.015	28.562	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.016	0.000	24.259	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.001	0.000	24.007	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.942	0.975	23.189	0.049	0.049	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.035	-0.029	23.591	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.043	0.027	19.760	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.898	0.944	18.956	0.047	0.047	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.005	0.008	18.664	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.038	0.008	18.267	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.001	-0.010	15.085	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.032	-0.016	14.692	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.747	-0.808	15.539	-0.165	-0.165	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.009	-0.009	13.788	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.938	0.986	10.282	0.174	0.174	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.041	-0.007	11.060	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.054	0.003	13.214	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.012	-0.017	10.942	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.001	0.001	9.196	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.018	-0.008	10.943	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.023	-0.015	14.602	0.038	0.038	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.036	0.019	14.979	0.025	0.025	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.093	-0.059	8.255	0.029	0.029	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.805	-0.873	11.581	-0.112	-0.112	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.012	-0.014	14.228	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.901	0.930	16.050	0.089	0.089	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.014	0.014	18.443	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.022	-0.005	20.747	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.779	0.882	21.504	0.100	0.100	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.081	0.050	25.412	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.020	0.014	28.505	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.002	-0.014	29.968	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.053	0.014	32.577	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.042	0.025	35.178	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.081	-0.017	29.354	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.049	0.021	28.908	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.008	-0.004	26.811	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.037	0.011	22.689	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.048	-0.004	22.929	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.035	-0.010	18.744	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.775	0.853	15.228	0.095	0.095	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.003	0.011	11.242	0.012	0.012	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.035	-0.012	10.680	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.004	-0.002	2.879	-0.869	0.186	0.317	-0.589	-0.783	-0.007
63	A	63	LYS	1	0.884	0.938	6.617	0.201	0.201	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.019	-0.012	7.906	-0.099	-0.099	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.008	0.020	7.506	0.016	0.016	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.030	0.016	3.392	-0.195	0.135	0.024	-0.068	-0.286	0.000
67	A	67	SER	0	0.070	0.040	6.240	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.048	0.013	6.403	-0.293	-0.293	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.047	0.022	6.962	0.120	0.120	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.813	-0.897	1.813	-18.036	-19.964	15.077	-7.162	-5.986	-0.079
71	A	72	THR	0	0.009	-0.009	5.066	0.427	0.431	-0.001	-0.001	-0.002	0.000
72	A	73	ALA	0	0.004	0.016	3.812	0.207	0.354	0.001	-0.032	-0.117	0.000
73	A	74	CYS	0	-0.066	-0.022	2.302	-0.690	-0.334	2.715	-1.135	-1.936	0.003
74	A	75	LEU	0	0.037	0.006	3.586	-0.167	-0.176	0.035	0.067	-0.093	0.000
75	A	76	SER	0	-0.054	-0.049	7.208	0.072	0.072	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.000	0.010	5.158	0.108	0.108	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.026	0.024	7.187	0.017	0.017	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.000	-0.009	8.850	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.059	-0.032	10.555	0.011	0.011	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.866	0.928	7.395	0.006	0.006	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.002	0.013	13.027	0.009	0.009	0.000	0.000	0.000	0.000
82	A	83	PHE	0	0.007	-0.011	14.732	0.004	0.004	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.006	0.013	16.482	0.006	0.006	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.022	-0.001	12.476	0.003	0.003	0.000	0.000	0.000	0.000
85	A	87	ASN	0	0.009	-0.004	19.913	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	88	ASN	0	0.006	-0.014	21.169	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.010	0.032	21.989	0.000	0.000	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.023	-0.005	22.979	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	91	GLY	0	-0.025	-0.013	22.219	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.022	-0.011	18.130	0.006	0.006	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.879	0.934	16.254	0.027	0.027	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.005	-0.005	11.190	0.008	0.008	0.000	0.000	0.000	0.000
93	A	95	GLN	0	0.025	0.018	9.893	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.016	-0.007	6.108	0.017	0.017	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.009	-0.002	6.581	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.765	-0.872	2.831	-2.430	-1.011	0.238	-0.796	-0.861	-0.005
97	A	100	PHE	0	0.027	0.017	6.414	0.024	0.024	0.000	0.000	0.000	0.000
98	A	101	ILE	0	0.002	-0.005	9.957	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	102	GLN	0	-0.058	-0.039	12.697	0.011	0.011	0.000	0.000	0.000	0.000
100	A	103	TYR	0	-0.039	-0.037	16.431	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.780	-0.873	19.380	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	105	GLN	0	0.002	-0.003	23.103	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.952	0.969	25.851	0.034	0.034	0.000	0.000	0.000	0.000
104	A	107	SER	0	0.033	0.026	25.516	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	108	PHE	0	0.007	0.021	19.020	-0.002	-0.002	0.000	0.000	0.000	0.000

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