FMO DATABASE

FMODB ID: 39Q3L

Calculation Name: 2FSD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FSD

Chain ID: A

ChEMBL ID:

UniProt ID: O80120

Base Structure: X-ray

Registration Date: 2023-06-21

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	110
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-763054.955726
FMO2-HF: Nuclear repulsion	723411.927365
FMO2-HF: Total energy	-39643.028361
FMO2-MP2: Total energy	-39760.055848

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:4:ASP)

Summations of interaction energy for fragment #1(A:4: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.
-112.017	-103.646	13.687	-9.886	-12.171	0.097

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.871 / q_NPA : -0.938

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	6	PRO	0	0.033	0.008	3.805	0.239	1.827	-0.019	-0.630	-0.938	0.004
4	A	7	TRP	0	-0.010	-0.023	5.875	-0.324	-0.324	0.000	0.000	0.000	0.000
5	A	8	THR	0	-0.043	-0.014	8.788	-1.248	-1.248	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.852	-0.924	11.257	18.039	18.039	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.044	-0.017	13.303	0.389	0.389	0.000	0.000	0.000	0.000
8	A	11	ASN	0	-0.038	-0.009	15.609	-0.914	-0.914	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.837	0.883	18.681	-13.469	-13.469	0.000	0.000	0.000	0.000
10	A	13	ALA	0	-0.005	0.007	21.661	-0.308	-0.308	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.054	0.007	24.230	-0.195	-0.195	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.026	-0.018	27.875	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	16	VAL	0	-0.054	-0.002	23.732	-0.166	-0.166	0.000	0.000	0.000	0.000
14	A	17	GLY	0	-0.007	0.002	27.037	-0.113	-0.113	0.000	0.000	0.000	0.000
15	A	18	SER	0	0.022	0.002	25.199	0.460	0.460	0.000	0.000	0.000	0.000
16	A	19	THR	0	0.029	0.016	24.697	0.266	0.266	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.038	0.037	23.581	0.143	0.143	0.000	0.000	0.000	0.000
18	A	21	ILE	0	-0.048	-0.021	17.275	0.162	0.162	0.000	0.000	0.000	0.000
19	A	22	LEU	0	0.046	0.013	16.983	-0.079	-0.079	0.000	0.000	0.000	0.000
20	A	23	GLN	0	-0.005	0.009	12.684	0.645	0.645	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.017	0.004	10.014	-0.286	-0.286	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.934	0.975	5.599	-38.129	-38.129	0.000	0.000	0.000	0.000
23	A	26	ILE	0	-0.003	-0.004	2.840	-5.810	-3.823	0.280	-0.882	-1.386	0.008
24	A	27	ILE	0	-0.018	-0.013	2.384	0.762	5.014	5.790	-5.205	-4.837	0.018
25	A	28	ASN	0	-0.011	-0.018	2.090	-29.235	-29.833	7.614	-2.506	-4.510	0.061
26	A	29	GLY	0	0.043	0.030	3.439	-16.526	-15.384	0.022	-0.663	-0.500	0.006
27	A	30	VAL	0	-0.019	0.013	5.361	-9.339	-9.339	0.000	0.000	0.000	0.000
28	A	31	ILE	0	0.007	0.013	6.389	5.959	5.959	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.040	-0.029	6.985	-6.234	-6.234	0.000	0.000	0.000	0.000
30	A	33	VAL	0	0.014	-0.003	10.418	0.421	0.421	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.862	0.933	13.140	-21.426	-21.426	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.052	0.013	16.082	0.067	0.067	0.000	0.000	0.000	0.000
33	A	36	ASN	0	-0.057	-0.025	19.289	-0.812	-0.812	0.000	0.000	0.000	0.000
34	A	37	SER	0	0.040	0.005	21.747	-0.315	-0.315	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.004	0.012	20.088	-0.153	-0.153	0.000	0.000	0.000	0.000
36	A	39	PRO	0	-0.023	0.004	24.599	-0.244	-0.244	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.012	0.011	25.753	0.251	0.251	0.000	0.000	0.000	0.000
38	A	41	PRO	0	0.016	0.004	28.365	-0.349	-0.349	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.007	-0.012	31.320	0.239	0.239	0.000	0.000	0.000	0.000
40	A	43	VAL	0	0.009	0.028	29.984	0.031	0.031	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.045	0.031	33.304	-0.139	-0.139	0.000	0.000	0.000	0.000
42	A	45	PRO	0	0.004	-0.008	34.579	0.271	0.271	0.000	0.000	0.000	0.000
43	A	46	ASN	0	-0.033	-0.027	33.494	0.009	0.009	0.000	0.000	0.000	0.000
44	A	47	PHE	0	-0.022	0.013	33.012	0.073	0.073	0.000	0.000	0.000	0.000
45	A	48	ILE	0	0.003	-0.014	26.534	0.198	0.198	0.000	0.000	0.000	0.000
46	A	49	VAL	0	-0.004	0.007	27.432	-0.219	-0.219	0.000	0.000	0.000	0.000
47	A	50	PRO	0	0.017	0.003	24.345	0.459	0.459	0.000	0.000	0.000	0.000
48	A	51	VAL	0	-0.007	0.002	21.534	-0.317	-0.317	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.019	0.002	19.085	-0.165	-0.165	0.000	0.000	0.000	0.000
50	A	53	THR	0	0.009	0.009	17.563	0.121	0.121	0.000	0.000	0.000	0.000
51	A	54	PHE	0	0.059	0.013	11.784	0.529	0.529	0.000	0.000	0.000	0.000
52	A	55	PRO	0	0.007	0.006	11.804	-0.705	-0.705	0.000	0.000	0.000	0.000
53	A	56	PRO	0	0.046	0.002	11.858	1.448	1.448	0.000	0.000	0.000	0.000
54	A	57	ALA	0	-0.028	0.002	8.263	0.381	0.381	0.000	0.000	0.000	0.000
55	A	58	PHE	0	-0.023	-0.018	7.334	2.947	2.947	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.007	0.027	8.588	1.183	1.183	0.000	0.000	0.000	0.000
57	A	60	THR	0	0.017	-0.009	10.979	-1.069	-1.069	0.000	0.000	0.000	0.000
58	A	61	ASN	0	-0.022	0.004	9.364	-1.400	-1.400	0.000	0.000	0.000	0.000
59	A	62	LEU	0	0.004	0.005	9.985	1.575	1.575	0.000	0.000	0.000	0.000
60	A	63	PRO	0	0.049	0.025	12.295	-1.468	-1.468	0.000	0.000	0.000	0.000
61	A	64	GLN	0	-0.001	-0.013	15.354	-0.361	-0.361	0.000	0.000	0.000	0.000
62	A	65	PHE	0	-0.067	-0.038	15.575	-0.185	-0.185	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.774	-0.874	20.539	13.260	13.260	0.000	0.000	0.000	0.000
64	A	67	SER	0	-0.033	-0.023	20.565	0.200	0.200	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.007	0.002	22.880	-0.439	-0.439	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.018	0.010	23.126	0.767	0.767	0.000	0.000	0.000	0.000
67	A	70	THR	0	-0.035	-0.004	24.729	-0.390	-0.390	0.000	0.000	0.000	0.000
68	A	71	PHE	0	0.012	-0.008	27.110	0.246	0.246	0.000	0.000	0.000	0.000
69	A	72	TYR	0	0.005	0.001	29.894	-0.267	-0.267	0.000	0.000	0.000	0.000
70	A	73	SER	0	0.038	0.021	31.655	0.023	0.023	0.000	0.000	0.000	0.000
71	A	74	HIS	0	0.021	0.008	34.695	0.033	0.033	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.048	0.036	35.717	-0.183	-0.183	0.000	0.000	0.000	0.000
73	A	76	ASN	0	-0.062	-0.030	35.909	-0.109	-0.109	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.002	-0.008	29.798	0.194	0.194	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.023	-0.012	32.138	-0.316	-0.316	0.000	0.000	0.000	0.000
76	A	79	LEU	0	0.042	0.029	28.880	0.352	0.352	0.000	0.000	0.000	0.000
77	A	80	SER	0	0.000	0.005	26.340	-0.205	-0.205	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.001	0.006	25.508	0.128	0.128	0.000	0.000	0.000	0.000
79	A	82	ILE	0	-0.034	-0.028	20.008	-0.089	-0.089	0.000	0.000	0.000	0.000
80	A	83	ASN	0	-0.020	-0.023	22.158	0.357	0.357	0.000	0.000	0.000	0.000
81	A	84	MET	0	-0.016	0.008	13.360	0.314	0.314	0.000	0.000	0.000	0.000
82	A	85	SER	0	0.045	0.013	17.487	-0.484	-0.484	0.000	0.000	0.000	0.000
83	A	86	PRO	0	0.017	-0.009	15.397	0.624	0.624	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.011	-0.003	16.482	0.343	0.343	0.000	0.000	0.000	0.000
85	A	88	GLY	0	-0.052	-0.011	16.630	-0.437	-0.437	0.000	0.000	0.000	0.000
86	A	89	ILE	0	-0.016	-0.004	16.069	0.282	0.282	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.001	-0.002	19.277	-0.553	-0.553	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.007	-0.003	23.059	0.253	0.253	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.058	0.029	25.617	-0.387	-0.387	0.000	0.000	0.000	0.000
90	A	93	ASN	0	-0.055	-0.053	28.628	0.199	0.199	0.000	0.000	0.000	0.000
91	A	94	PRO	0	0.017	0.016	30.385	-0.259	-0.259	0.000	0.000	0.000	0.000
92	A	95	ASN	0	-0.067	-0.034	32.988	-0.315	-0.315	0.000	0.000	0.000	0.000
93	A	96	ASN	0	0.032	0.005	36.154	0.104	0.104	0.000	0.000	0.000	0.000
94	A	97	THR	0	0.021	0.015	38.758	-0.224	-0.224	0.000	0.000	0.000	0.000
95	A	98	SER	0	-0.005	-0.017	37.083	0.273	0.273	0.000	0.000	0.000	0.000
96	A	99	MET	0	-0.051	-0.003	32.990	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	100	ASN	0	0.062	0.024	34.124	0.306	0.306	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.022	0.011	34.488	-0.058	-0.058	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.839	0.931	30.942	-9.111	-9.111	0.000	0.000	0.000	0.000
100	A	103	THR	0	0.005	-0.002	27.480	0.123	0.123	0.000	0.000	0.000	0.000
101	A	104	ILE	0	0.014	-0.009	23.203	-0.172	-0.172	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.012	-0.003	22.697	0.390	0.390	0.000	0.000	0.000	0.000
103	A	106	PHE	0	0.035	0.012	16.914	-0.513	-0.513	0.000	0.000	0.000	0.000
104	A	107	ALA	0	-0.006	-0.012	16.908	0.550	0.550	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.018	0.009	14.312	-0.627	-0.627	0.000	0.000	0.000	0.000
106	A	109	SER	0	0.016	-0.013	11.668	0.801	0.801	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.018	0.030	11.839	-1.888	-1.888	0.000	0.000	0.000	0.000
108	A	111	PRO	0	0.007	0.003	9.754	2.741	2.741	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.021	-0.016	6.235	-1.743	-1.743	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.025	-0.013	10.327	-1.624	-1.624	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)