FMO DATABASE

FMODB ID: X1J2Z

Calculation Name: 4K12-B-Xray13

Preferred Name: Complement factor H

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4K12

Chain ID: B

ChEMBL ID: CHEMBL4629

UniProt ID: P08603

Base Structure: X-ray

Registration Date: 2017-12-04

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	83
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-556999.054771
FMO2-HF: Nuclear repulsion	523189.758029
FMO2-HF: Total energy	-33809.296742
FMO2-MP2: Total energy	-33907.215239

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(B:0:ACE)

Summations of interaction energy for fragment #1(B:0:ACE)

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.
-1.199	0.414	-0.015	-0.57	-1.028	-0.001

Interaction energy analysis for fragmet #1(B:0:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.012

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	B	2	ASP	-1	-0.871	-0.927	3.820	-0.011	1.213	-0.013	-0.520	-0.691	-0.001
4	B	3	SER	0	0.016	0.012	4.117	-0.135	-0.024	-0.001	-0.016	-0.094	0.000
5	B	4	GLU	-1	-0.824	-0.895	4.086	-0.498	-0.296	0.000	-0.024	-0.178	0.000
6	B	5	ARG	1	0.928	0.967	6.380	1.209	1.209	0.000	0.000	0.000	0.000
7	B	6	ASP	-1	-0.914	-0.949	8.525	0.012	0.012	0.000	0.000	0.000	0.000
8	B	7	LYS	1	0.782	0.866	7.632	0.302	0.302	0.000	0.000	0.000	0.000
9	B	8	ALA	0	0.039	0.011	10.572	0.055	0.055	0.000	0.000	0.000	0.000
10	B	9	ARG	1	0.892	0.927	12.550	0.241	0.241	0.000	0.000	0.000	0.000
11	B	10	LYS	1	0.973	0.989	13.950	0.048	0.048	0.000	0.000	0.000	0.000
12	B	11	GLU	-1	-0.927	-0.957	14.972	-0.092	-0.092	0.000	0.000	0.000	0.000
13	B	12	VAL	0	0.011	-0.004	16.682	0.020	0.020	0.000	0.000	0.000	0.000
14	B	13	GLU	-1	-0.928	-0.960	18.419	-0.090	-0.090	0.000	0.000	0.000	0.000
15	B	14	GLU	-1	-0.959	-0.987	19.398	-0.031	-0.031	0.000	0.000	0.000	0.000
16	B	15	TYR	0	-0.087	-0.064	20.956	0.016	0.016	0.000	0.000	0.000	0.000
17	B	16	VAL	0	0.042	0.008	22.791	0.010	0.010	0.000	0.000	0.000	0.000
18	B	17	LYS	1	0.926	0.964	22.363	0.062	0.062	0.000	0.000	0.000	0.000
19	B	18	LYS	1	0.933	0.988	25.301	0.068	0.068	0.000	0.000	0.000	0.000
20	B	19	ILE	0	0.044	0.028	26.956	0.006	0.006	0.000	0.000	0.000	0.000
21	B	20	VAL	0	-0.004	0.003	28.639	0.005	0.005	0.000	0.000	0.000	0.000
22	B	21	GLY	0	0.000	-0.004	29.800	0.005	0.005	0.000	0.000	0.000	0.000
23	B	22	GLU	-1	-0.936	-0.975	30.720	-0.042	-0.042	0.000	0.000	0.000	0.000
24	B	23	SER	0	-0.066	-0.045	32.817	0.002	0.002	0.000	0.000	0.000	0.000
25	B	24	TYR	0	-0.040	-0.032	34.038	0.002	0.002	0.000	0.000	0.000	0.000
26	B	25	ALA	0	-0.053	-0.009	35.660	0.003	0.003	0.000	0.000	0.000	0.000
27	B	26	LYS	1	0.868	0.929	36.457	0.040	0.040	0.000	0.000	0.000	0.000
28	B	27	SER	0	-0.011	0.019	39.321	0.000	0.000	0.000	0.000	0.000	0.000
29	B	28	THR	0	0.038	0.015	40.970	0.002	0.002	0.000	0.000	0.000	0.000
30	B	29	LYS	1	0.966	0.954	44.697	0.016	0.016	0.000	0.000	0.000	0.000
31	B	30	LYS	1	0.947	0.968	47.054	0.020	0.020	0.000	0.000	0.000	0.000
32	B	31	ARG	1	0.918	0.981	37.964	0.037	0.037	0.000	0.000	0.000	0.000
33	B	32	HIS	0	0.022	0.020	41.542	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	33	THR	0	0.012	-0.016	41.414	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	34	ILE	0	0.026	0.034	39.188	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	35	THR	0	-0.007	-0.018	36.908	-0.004	-0.004	0.000	0.000	0.000	0.000
37	B	36	VAL	0	-0.012	-0.001	36.570	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	37	ALA	0	-0.031	-0.012	36.480	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	38	LEU	0	0.050	0.030	33.142	-0.004	-0.004	0.000	0.000	0.000	0.000
40	B	39	VAL	0	0.014	0.002	31.747	-0.005	-0.005	0.000	0.000	0.000	0.000
41	B	40	ASN	0	-0.039	-0.025	31.356	-0.005	-0.005	0.000	0.000	0.000	0.000
42	B	41	GLU	-1	-0.904	-0.950	31.247	-0.079	-0.079	0.000	0.000	0.000	0.000
43	B	42	LEU	0	0.018	0.002	28.371	-0.009	-0.009	0.000	0.000	0.000	0.000
44	B	43	ASN	0	-0.016	-0.024	26.889	-0.013	-0.013	0.000	0.000	0.000	0.000
45	B	44	ASN	0	-0.029	-0.003	26.449	-0.011	-0.011	0.000	0.000	0.000	0.000
46	B	45	ILE	0	0.037	0.021	24.533	-0.010	-0.010	0.000	0.000	0.000	0.000
47	B	46	LYS	1	0.931	0.972	22.099	0.076	0.076	0.000	0.000	0.000	0.000
48	B	47	ASN	0	-0.017	-0.015	21.665	-0.019	-0.019	0.000	0.000	0.000	0.000
49	B	48	GLU	-1	-0.915	-0.947	22.022	-0.166	-0.166	0.000	0.000	0.000	0.000
50	B	49	TYR	0	0.004	-0.021	19.376	-0.014	-0.014	0.000	0.000	0.000	0.000
51	B	50	LEU	0	-0.037	-0.009	17.112	-0.036	-0.036	0.000	0.000	0.000	0.000
52	B	51	ASN	0	-0.005	-0.011	17.013	-0.033	-0.033	0.000	0.000	0.000	0.000
53	B	52	LYS	1	0.895	0.960	17.634	0.182	0.182	0.000	0.000	0.000	0.000
54	B	53	ILE	0	-0.004	-0.003	12.357	-0.048	-0.048	0.000	0.000	0.000	0.000
55	B	54	VAL	0	-0.073	-0.039	12.689	-0.102	-0.102	0.000	0.000	0.000	0.000
56	B	55	GLU	-1	-0.925	-0.951	12.905	-0.351	-0.351	0.000	0.000	0.000	0.000
57	B	56	SER	0	-0.093	-0.029	11.540	-0.054	-0.054	0.000	0.000	0.000	0.000
58	B	57	THR	0	-0.038	-0.034	9.827	-0.129	-0.129	0.000	0.000	0.000	0.000
59	B	58	SER	0	-0.001	-0.005	8.572	-0.149	-0.149	0.000	0.000	0.000	0.000
60	B	59	GLU	-1	-0.826	-0.937	4.899	-1.619	-1.543	-0.001	-0.010	-0.065	0.000
61	B	60	SER	0	-0.007	-0.007	8.884	0.187	0.187	0.000	0.000	0.000	0.000
62	B	61	GLU	-1	-0.865	-0.925	12.230	-0.456	-0.456	0.000	0.000	0.000	0.000
63	B	62	LEU	0	0.034	0.018	8.383	0.096	0.096	0.000	0.000	0.000	0.000
64	B	63	GLN	0	-0.013	-0.018	12.471	0.086	0.086	0.000	0.000	0.000	0.000
65	B	64	ILE	0	0.008	-0.003	14.219	0.061	0.061	0.000	0.000	0.000	0.000
66	B	65	LEU	0	0.016	0.010	14.754	0.050	0.050	0.000	0.000	0.000	0.000
67	B	66	MET	0	-0.041	0.003	12.732	0.055	0.055	0.000	0.000	0.000	0.000
68	B	67	MET	0	-0.068	-0.012	17.357	0.031	0.031	0.000	0.000	0.000	0.000
69	B	68	GLU	-1	-0.915	-0.967	20.105	-0.194	-0.194	0.000	0.000	0.000	0.000
70	B	69	SER	0	0.020	0.013	20.405	0.028	0.028	0.000	0.000	0.000	0.000
71	B	70	ARG	1	0.948	0.977	21.683	0.118	0.118	0.000	0.000	0.000	0.000
72	B	71	SER	0	0.001	0.005	23.492	0.017	0.017	0.000	0.000	0.000	0.000
73	B	72	LYS	1	0.974	0.991	25.363	0.134	0.134	0.000	0.000	0.000	0.000
74	B	73	VAL	0	-0.005	0.000	24.990	0.010	0.010	0.000	0.000	0.000	0.000
75	B	74	ASP	-1	-0.815	-0.890	27.627	-0.077	-0.077	0.000	0.000	0.000	0.000
76	B	75	GLU	-1	-0.952	-0.979	29.606	-0.083	-0.083	0.000	0.000	0.000	0.000
77	B	76	ALA	0	0.008	0.015	30.813	0.006	0.006	0.000	0.000	0.000	0.000
78	B	77	VAL	0	-0.005	-0.006	31.371	0.007	0.007	0.000	0.000	0.000	0.000
79	B	78	SER	0	-0.170	-0.099	33.787	0.006	0.006	0.000	0.000	0.000	0.000
80	B	79	LYS	1	0.912	0.966	34.567	0.074	0.074	0.000	0.000	0.000	0.000
81	B	80	PHE	0	0.009	0.015	37.111	0.003	0.003	0.000	0.000	0.000	0.000
82	B	81	GLU	-1	-0.883	-0.931	39.163	-0.038	-0.038	0.000	0.000	0.000	0.000
83	B	82	LYS	0	0.057	0.028	37.204	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:0:ACE)