FMO DATABASE

FMODB ID: QVNKY

Calculation Name: 2CRO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CRO

Chain ID: A

ChEMBL ID:

UniProt ID: P03036

Base Structure: X-ray

Registration Date: 2023-09-22

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	65
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-402445.67363
FMO2-HF: Nuclear repulsion	375989.683379
FMO2-HF: Total energy	-26455.990251
FMO2-MP2: Total energy	-26531.62928

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.
-17.603	-12.273	16.453	-8.063	-13.72	-0.058

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 : -0.051 / q_NPA : -0.031

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	1	THR	0	-0.020	-0.001	3.837	-0.062	1.646	-0.013	-0.788	-0.906	0.001
4	A	2	LEU	0	0.048	0.020	4.296	-0.725	-0.610	-0.001	-0.026	-0.088	0.000
5	A	3	SER	0	0.001	0.012	6.479	0.282	0.282	0.000	0.000	0.000	0.000
6	A	4	GLU	-1	-0.862	-0.930	2.023	-14.687	-15.281	12.371	-6.127	-5.650	-0.060
7	A	5	ARG	1	0.792	0.887	2.373	2.066	4.657	2.477	-1.655	-3.414	0.001
8	A	6	LEU	0	0.026	0.015	3.240	2.725	1.889	0.060	1.274	-0.497	0.000
9	A	7	LYS	1	0.889	0.952	6.132	0.600	0.600	0.000	0.000	0.000	0.000
10	A	8	LYS	1	0.948	0.965	2.527	-2.870	-1.490	1.000	-0.445	-1.936	0.001
11	A	9	ARG	1	0.898	0.960	4.996	-1.545	-1.385	-0.001	-0.022	-0.137	0.000
12	A	10	ARG	1	0.819	0.864	6.442	-1.108	-1.121	-0.001	-0.002	0.017	0.000
13	A	11	ILE	0	-0.019	-0.007	8.329	-0.223	-0.223	0.000	0.000	0.000	0.000
14	A	12	ALA	0	-0.001	0.004	7.303	-0.275	-0.275	0.000	0.000	0.000	0.000
15	A	13	LEU	0	-0.024	-0.024	9.305	-0.303	-0.303	0.000	0.000	0.000	0.000
16	A	14	LYS	1	0.849	0.934	11.968	-0.982	-0.982	0.000	0.000	0.000	0.000
17	A	15	MET	0	0.026	0.063	13.318	-0.130	-0.130	0.000	0.000	0.000	0.000
18	A	16	THR	0	0.029	-0.017	13.816	0.046	0.046	0.000	0.000	0.000	0.000
19	A	17	GLN	0	-0.016	-0.034	13.054	0.004	0.004	0.000	0.000	0.000	0.000
20	A	18	THR	0	0.048	0.010	15.472	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.738	-0.814	17.439	0.347	0.347	0.000	0.000	0.000	0.000
22	A	20	LEU	0	0.012	0.011	11.892	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	21	ALA	0	-0.026	-0.017	16.105	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	22	THR	0	0.004	-0.005	18.499	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	23	LYS	1	0.827	0.884	17.569	-0.368	-0.368	0.000	0.000	0.000	0.000
26	A	24	ALA	0	-0.009	0.009	17.033	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	25	GLY	0	0.024	0.031	19.190	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	26	VAL	0	-0.055	-0.027	17.772	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	27	LYS	1	0.944	0.963	21.143	0.042	0.042	0.000	0.000	0.000	0.000
30	A	28	GLN	0	0.052	0.011	18.602	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	29	GLN	0	0.096	0.039	17.834	0.001	0.001	0.000	0.000	0.000	0.000
32	A	30	SER	0	-0.005	-0.011	17.924	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	31	ILE	0	0.029	0.018	12.882	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	32	GLN	0	-0.016	-0.005	13.316	-0.052	-0.052	0.000	0.000	0.000	0.000
35	A	33	LEU	0	0.031	0.012	14.345	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	34	ILE	0	-0.023	0.003	10.292	-0.074	-0.074	0.000	0.000	0.000	0.000
37	A	35	GLU	-1	-0.779	-0.864	9.335	0.261	0.261	0.000	0.000	0.000	0.000
38	A	36	ALA	0	-0.015	-0.003	9.952	-0.117	-0.117	0.000	0.000	0.000	0.000
39	A	37	GLY	0	-0.011	-0.008	10.770	-0.075	-0.075	0.000	0.000	0.000	0.000
40	A	38	VAL	0	0.015	0.017	11.411	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	39	THR	0	-0.069	-0.048	14.350	0.007	0.007	0.000	0.000	0.000	0.000
42	A	40	LYS	1	0.942	0.968	10.282	0.831	0.831	0.000	0.000	0.000	0.000
43	A	41	ARG	1	1.014	1.018	12.758	0.231	0.231	0.000	0.000	0.000	0.000
44	A	42	PRO	0	0.018	0.010	12.760	0.049	0.049	0.000	0.000	0.000	0.000
45	A	43	ARG	1	0.891	0.941	15.888	0.077	0.077	0.000	0.000	0.000	0.000
46	A	44	PHE	0	0.060	0.025	17.457	0.010	0.010	0.000	0.000	0.000	0.000
47	A	45	LEU	0	0.001	0.010	11.408	0.038	0.038	0.000	0.000	0.000	0.000
48	A	46	PHE	0	0.038	0.027	14.121	0.037	0.037	0.000	0.000	0.000	0.000
49	A	47	GLU	-1	-0.794	-0.907	16.260	0.027	0.027	0.000	0.000	0.000	0.000
50	A	48	ILE	0	-0.017	-0.021	11.923	0.049	0.049	0.000	0.000	0.000	0.000
51	A	49	ALA	0	-0.010	-0.008	11.966	0.107	0.107	0.000	0.000	0.000	0.000
52	A	50	MET	0	0.019	0.014	12.938	0.073	0.073	0.000	0.000	0.000	0.000
53	A	51	ALA	0	0.014	0.019	15.609	0.040	0.040	0.000	0.000	0.000	0.000
54	A	52	LEU	0	-0.072	-0.037	9.113	0.093	0.093	0.000	0.000	0.000	0.000
55	A	53	ASN	0	-0.016	-0.008	11.335	0.110	0.110	0.000	0.000	0.000	0.000
56	A	54	CYS	0	-0.068	-0.031	8.866	0.102	0.102	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.744	-0.869	10.177	-0.280	-0.280	0.000	0.000	0.000	0.000
58	A	56	PRO	0	0.021	-0.008	9.952	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	57	VAL	0	0.028	0.023	11.273	-0.083	-0.083	0.000	0.000	0.000	0.000
60	A	58	TRP	0	0.008	-0.004	2.644	-0.570	0.249	0.561	-0.272	-1.109	-0.001
61	A	59	LEU	0	-0.003	0.006	6.437	-0.355	-0.355	0.000	0.000	0.000	0.000
62	A	60	GLN	0	-0.039	-0.029	7.176	-0.242	-0.242	0.000	0.000	0.000	0.000
63	A	61	TYR	0	-0.037	-0.038	9.134	-0.136	-0.136	0.000	0.000	0.000	0.000
64	A	62	GLY	0	-0.006	0.012	4.879	-0.205	-0.205	0.000	0.000	0.000	0.000
65	A	63	THR	0	-0.005	0.001	5.539	-0.063	-0.063	0.000	0.000	0.000	0.000

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