FMO DATABASE

FMODB ID: VQNM1

Calculation Name: 2A1B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A1B

Chain ID: A

ChEMBL ID:

UniProt ID: P72761

Base Structure: X-ray

Registration Date: 2023-09-23

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	101
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-677259.318671
FMO2-HF: Nuclear repulsion	639730.954614
FMO2-HF: Total energy	-37528.364057
FMO2-MP2: Total energy	-37638.85408

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:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-28.596	-19.774	9.575	-8.123	-10.277	-0.063

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.019

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	ALA	0	0.054	0.027	3.805	-4.192	-2.778	0.005	-0.634	-0.785	0.003
4	A	5	VAL	0	-0.003	-0.007	5.873	-0.014	-0.014	0.000	0.000	0.000	0.000
5	A	6	GLY	0	0.017	0.002	7.400	0.070	0.070	0.000	0.000	0.000	0.000
6	A	7	MET	0	-0.018	-0.009	10.063	0.009	0.009	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.016	-0.007	13.648	0.023	0.023	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.780	-0.825	17.344	-0.369	-0.369	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.016	-0.027	19.762	0.040	0.040	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.981	0.997	23.387	0.182	0.182	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.024	0.013	26.736	0.019	0.019	0.000	0.000	0.000	0.000
12	A	13	PHE	0	-0.009	-0.022	23.361	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.035	-0.009	25.984	0.002	0.002	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.067	0.049	26.628	0.012	0.012	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.007	0.006	20.727	0.003	0.003	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.023	-0.010	21.712	0.000	0.000	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.861	-0.930	22.960	0.020	0.020	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.001	0.009	20.911	0.017	0.017	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.007	-0.024	18.686	0.014	0.014	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.851	-0.909	19.310	0.098	0.098	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.047	0.030	21.705	0.038	0.038	0.000	0.000	0.000	0.000
22	A	23	MET	0	-0.093	-0.029	14.905	0.038	0.038	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.020	-0.020	15.988	0.062	0.062	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.792	0.889	17.549	-0.041	-0.041	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.054	-0.032	19.631	0.030	0.030	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.027	-0.007	15.751	0.040	0.040	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.922	0.969	14.486	-0.721	-0.721	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.022	-0.009	11.804	0.183	0.183	0.000	0.000	0.000	0.000
29	A	30	THR	0	0.005	-0.006	10.565	-0.040	-0.040	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.012	-0.010	11.417	-0.099	-0.099	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.042	-0.012	8.643	0.068	0.068	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.047	0.027	12.058	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	34	TYR	0	-0.041	-0.025	14.870	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.836	-0.904	16.183	-0.537	-0.537	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.892	0.932	18.228	0.269	0.269	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.004	0.017	19.326	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.024	0.025	22.205	0.012	0.012	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.012	-0.023	25.922	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	GLY	0	-0.013	-0.025	28.004	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.796	0.883	22.116	0.348	0.348	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.027	-0.026	21.344	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.006	0.001	15.320	0.014	0.014	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.003	0.015	16.527	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.001	-0.002	10.281	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.034	0.011	11.484	0.091	0.091	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.741	0.856	2.529	3.296	3.733	0.525	-0.317	-0.646	-0.001
47	A	48	GLY	0	0.083	0.029	7.636	0.132	0.132	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.835	-0.917	7.630	2.480	2.480	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.021	0.005	9.290	-0.331	-0.331	0.000	0.000	0.000	0.000
50	A	51	SER	0	0.023	0.004	10.528	-0.155	-0.155	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.002	0.008	12.645	-0.098	-0.098	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.019	0.024	8.946	-0.117	-0.117	0.000	0.000	0.000	0.000
53	A	54	GLN	0	0.004	0.003	12.267	-0.062	-0.062	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.003	0.012	15.058	-0.069	-0.069	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.007	0.004	14.813	-0.059	-0.059	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.023	0.009	13.690	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.064	-0.036	16.948	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.020	0.009	19.994	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.015	0.006	20.182	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.025	0.005	19.184	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.861	-0.910	22.597	0.024	0.024	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.059	-0.017	24.564	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.028	0.013	23.745	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	65	ASN	0	0.000	-0.020	25.584	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.804	0.895	28.342	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.002	0.020	28.154	0.005	0.005	0.000	0.000	0.000	0.000
67	A	68	ASN	0	-0.024	0.002	31.048	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.025	-0.034	32.683	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.065	-0.043	28.581	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.910	-0.952	27.695	-0.138	-0.138	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.031	0.000	21.758	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.035	0.000	22.772	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.019	-0.045	19.146	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.010	-0.019	17.059	0.033	0.033	0.000	0.000	0.000	0.000
75	A	76	HIS	0	-0.009	0.009	12.253	0.066	0.066	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.035	0.007	9.951	0.035	0.035	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.036	0.019	6.350	0.042	0.042	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.035	0.005	7.126	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.896	0.948	3.534	-4.750	-3.765	0.030	-0.433	-0.582	0.002
80	A	81	PRO	0	-0.016	-0.002	2.392	-2.561	-1.115	0.495	-0.594	-1.347	0.000
81	A	82	HIS	0	0.048	0.007	2.259	-9.576	-9.156	4.810	-2.405	-2.825	-0.028
82	A	83	GLU	-1	-0.837	-0.924	2.985	-3.447	-2.834	0.077	-0.204	-0.487	-0.001
83	A	84	ASN	0	-0.047	-0.022	4.263	0.896	0.919	0.000	-0.015	-0.008	0.000
84	A	85	LEU	0	0.025	0.015	6.030	0.440	0.440	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.765	-0.899	2.416	-12.217	-8.733	3.633	-3.521	-3.597	-0.038
86	A	87	TYR	0	-0.029	0.012	6.866	0.596	0.596	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.045	-0.026	9.984	0.316	0.316	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.016	0.001	9.649	0.231	0.231	0.000	0.000	0.000	0.000
89	A	90	PRO	0	-0.032	-0.002	10.681	-0.133	-0.133	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.003	-0.011	5.680	0.103	0.103	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.895	0.940	7.609	1.141	1.141	0.000	0.000	0.000	0.000
92	A	93	TYR	0	0.045	0.022	6.625	0.042	0.042	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.017	0.010	11.169	-0.141	-0.141	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.889	-0.932	14.849	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.943	-0.992	14.033	0.023	0.023	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.051	-0.025	17.085	0.011	0.011	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.816	-0.883	19.377	-0.213	-0.213	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.016	-0.016	21.527	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	100	PHE	0	-0.037	-0.011	22.806	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.802	0.889	20.692	0.228	0.228	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.028	-0.010	24.291	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:2:SER)